@article{Almoukhalalati2016,
    author = {Almoukhalalati, Adel and Knecht, Stefan and Jensen, Hans J{\o}rgen {Aa}gaard and Dyall, Kenneth G. and Saue, Trond},
    title = {Electron correlation within the relativistic no-pair approximation},
    journal = "The Journal of Chemical Physics",
    year = {2016},
    volume = "145",
    number = "07",
    eid = 074104,
    doi = "10.1063/1.4959452"
}

@incollection{Amovilli1998,
    title = "Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Model",
    editor = "Per-Olov Löwdin",
    booktitle = "Advances in Quantum Chemistry, Vol 32: Quantum Systems in Chemistry and Physics, Part II",
    publisher = "Academic Press",
    year = "1998",
    volume = "32",
    pages = "227 - 261",
    series = "Advances in Quantum Chemistry",
    issn = "0065-3276",
    doi = "10.1016/S0065-3276(08)60416-5",
    url = "http://www.sciencedirect.com/science/article/pii/S0065327608604165",
    author = "Claudio Amovilli and Vincenzo Barone and Roberto Cammi and Eric Cancès and Maurizio Cossi and Benedetta Mennucci and Christian S. Pomelli and Jacopo Tomasi"
}

@article{Aucar1999,
    author = "Aucar, G. A. and Saue, T. and Visscher, L. and Jensen, H. J. {Aa}.",
    title = "On the origin and contribution of the diamagnetic term in four-component relativistic calculations of magnetic properties",
    journal = "The Journal of Chemical Physics",
    year = "1999",
    volume = "110",
    number = "13",
    pages = "6208-6218",
    url = "http://scitation.aip.org/content/aip/journal/jcp/110/13/10.1063/1.479181",
    doi = "10.1063/1.479181"
}

@article{Autschbach2012,
    author = "Autschbach, Jochen",
    title = "Perspective: Relativistic effects",
    journal = "The Journal of Chemical Physics",
    year = "2012",
    volume = "136",
    number = "15",
    eid = 150902,
    pages = "-",
    url = "http://scitation.aip.org/content/aip/journal/jcp/136/15/10.1063/1.3702628",
    doi = "http://dx.doi.org/10.1063/1.3702628"
}

@article{Baker1993,
    author = {Baker, Jon},
    title = {Techniques for geometry optimization: A comparison of cartesian and natural internal coordinates},
    journal = {Journal of Computational Chemistry},
    volume = {14},
    number = {9},
    publisher = {John Wiley \& Sons, Inc.},
    issn = {1096-987X},
    url = {http://dx.doi.org/10.1002/jcc.540140910},
    doi = {10.1002/jcc.540140910},
    pages = {1085--1100},
    year = {1993},
}

@article{Bast2009,
    author = {Bast, Radovan and Jensen, Hans J{\o}rgen {Aa}. and Saue, Trond},
    title = {Relativistic adiabatic time-dependent density functional theory using hybrid functionals and noncollinear spin magnetization},
    journal = {International Journal of Quantum Chemistry},
    volume = {109},
    number = {10},
    publisher = {Wiley Subscription Services, Inc., A Wiley Company},
    issn = {1097-461X},
    url = {http://dx.doi.org/10.1002/qua.22065},
    doi = {10.1002/qua.22065},
    pages = {2091--2112},
    keywords = {relativistic electronic structure theory, time-dependent density functional theory (TDDFT), adiabatic approximation, group 12 atoms, uranyl},
    year = {2009},
}

@article{Bast2011,
    author = "Bast, Radovan and Koers, Anton and Gomes, Andre Severo Pereira and Ilia{\v{s}}, Miroslav and Visscher, Lucas and Schwerdtfeger, Peter and Saue, Trond",
    title = "Analysis of parity violation in chiral molecules",
    journal = "Physical Chemistry Chemical Physics",
    year = "2011",
    volume = "13",
    issue = "3",
    pages = "864-876",
    publisher = "The Royal Society of Chemistry",
    doi ="10.1039/C0CP01483D",
    url = "http://dx.doi.org/10.1039/C0CP01483D",
}

@book{Barysz2010,
    title = {Relativistic Methods for Chemists (Challenges and Advances in Computational Chemistry and Physics)},
    author={Maria Barysz and Yasuyuki Ishikawa},
    editor={Maria Barysz and Yasuyuki Ishikawa},
    publisher={Springer},
    year={2010},
    month={5},
    edition={2010},
    isbn={9781402099748},
    url={http://amazon.com/o/ASIN/1402099746/},
    price={$359.00},
    totalpages={613},
    timestamp={2014.11.16},
}

@article{Bauschlicher1980,
    author = "Bauschlicher, Charles W.",
    title = "The construction of modified virtual orbitals (MVOs) which are suited for configuration interaction calculations",
    journal = "The Journal of Chemical Physics",
    year = "1980",
    volume = "72",
    number = "2",
    pages = "880-885",
    url = "http://scitation.aip.org/content/aip/journal/jcp/72/2/10.1063/1.439243",
    doi = "10.1063/1.439243"
}

@article{Becke1988,
    title = {Density-functional exchange-energy approximation with correct asymptotic behavior},
    author = {Becke, A. D.},
    journal = {Physical Review A},
    volume = {38},
    issue = {6},
    pages = {3098--3100},
    numpages = {0},
    year = {1988},
    month = {Sep},
    publisher = {American Physical Society},
    doi = {10.1103/PhysRevA.38.3098},
    url = {http://link.aps.org/doi/10.1103/PhysRevA.38.3098}
}

@article{Becke1988a,
    author = "Becke, A. D.",
    title = "A multicenter numerical integration scheme for polyatomic molecules",
    journal = "The Journal of Chemical Physics",
    year = "1988",
    volume = "88",
    number = "4",
    pages = "2547-2553",
    url = "http://scitation.aip.org/content/aip/journal/jcp/88/4/10.1063/1.454033",
    doi = "10.1063/1.454033"
}

@article{Borschevsky2012,
    title = {$P$},
    author = {Borschevsky, A. and Ilia\v{s}, M. and Dzuba, V. A. and Beloy, K. and Flambaum, V. V. and Schwerdtfeger, P.},
    journal = {Physical Review A},
    volume = {85},
    issue = {5},
    pages = {052509},
    numpages = {7},
    year = {2012},
    month = {May},
    publisher = {American Physical Society},
    doi = {10.1103/PhysRevA.85.052509},
    url = {http://link.aps.org/doi/10.1103/PhysRevA.85.052509}
}

@article{Boys:1970,
author = {S.F.  Boys and  F. Bernardi},
title = {The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors},
journal = {Molecular Physics},
volume = {19},
number = {4},
pages = {553-566},
year = {1970},
doi = {10.1080/00268977000101561},
URL = {http://dx.doi.org/10.1080/00268977000101561},
eprint = {http://dx.doi.org/10.1080/00268977000101561} 
}

@incollection{Chesnut1994,
    title = "Ab Initio Calculations of NMR Chemical Shielding",
    editor = "G.A. Webb",
    booktitle = "Annual Reports on NMR Spectroscopy",
    publisher = "Academic Press",
    year = "1994",
    volume = "29",
    pages = "71 - 122",
    series = "Annual Reports on NMR Spectroscopy",
    issn = "0066-4103",
    doi = "10.1016/S0066-4103(08)60131-3",
    url = "http://www.sciencedirect.com/science/article/pii/S0066410308601313",
    author = "D.B. Chesnut"
}

@article{Dirac1928,
	author = {Dirac, P. A. M.},
	title = {The Quantum Theory of the Electron},
	volume = {117},
	number = {778},
	pages = {610--624},
	year = {1928},
	doi = {10.1098/rspa.1928.0023},
	publisher = {The Royal Society},
	issn = {0950-1207},
	journal = {Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences}
}

@article{Dirac1930,
    author = {Dirac,P. A. M.},
    title = {Note on Exchange Phenomena in the Thomas Atom},
    journal = {Mathematical Proceedings of the Cambridge Philosophical Society},
    volume = {26},
    issue = {03},
    month = {7},
    year = {1930},
    issn = {1469-8064},
    pages = {376--385},
    numpages = {10},
    doi = {10.1017/S0305004100016108},
    url = {http://journals.cambridge.org/article_S0305004100016108}
}

@article{DiRemigio2015,
author = {Roberto Di Remigio and Radovan Bast and Luca Frediani and Trond Saue},
title = {Four-Component Relativistic Calculations in Solution with the Polarizable Continuum Model of Solvation: Theory, Implementation, and Application to the Group 16 Dihydrides H2X (X = O, S, Se, Te, Po)},
journal = {The Journal of Physical Chemistry A},
volume = {119},
number = {21},
pages = {5061-5077},
year = {2015},
doi = {10.1021/jp507279y},
note ={PMID: 25412410},
URL = {http://dx.doi.org/10.1021/jp507279y}
}

@article{Dubillard2006,
    author = "Dubillard, S. and Rota, J.-B. and Saue, T. and Faegri, K.",
    title = "Bonding analysis using localized relativistic orbitals: Water, the ultrarelativistic case and the heavy homologues H2X (X=Te, Po, eka-Po)",
    journal = "The Journal of Chemical Physics",
    year = "2006",
    volume = "124",
    number = "15",
    eid = 154307,
    pages = "-",
    url = "http://scitation.aip.org/content/aip/journal/jcp/124/15/10.1063/1.2187001",
    doi = "10.1063/1.2187001"
}

@article{Dunning1989,
    author = "Dunning, Thom H.",
    title = "Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen",
    journal = "The Journal of Chemical Physics",
    year = "1989",
    volume = "90",
    number = "2",
    pages = "1007-1023",
    url = "http://scitation.aip.org/content/aip/journal/jcp/90/2/10.1063/1.456153",
    doi = "10.1063/1.456153"
}

@article{Dyall1994,
    author = "Dyall, Kenneth G.",
    title = "An exact separation of the spin-free and spin-dependent terms of the Dirac-Coulomb-Breit Hamiltonian",
    journal = "The Journal of Chemical Physics",
    year = "1994",
    volume = "100",
    number = "3",
    pages = "2118-2127",
    url = "http://scitation.aip.org/content/aip/journal/jcp/100/3/10.1063/1.466508",
    doi = "10.1063/1.466508"
}

@book{Dyall2007,
    title = {Introduction to Relativistic Quantum Chemistry},
    author={Kenneth G. Dyall and Knut Faegri},
    publisher={Oxford University Press},
    year={2007},
    month={4},
    isbn={9780195140866},
    url={http://amazon.com/o/ASIN/0195140869/},
    totalpages={544}
}

@Article{Dyall2016,
author="Dyall, Kenneth G.",
title="Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the light elements H--Ar",
journal="Theoretical Chemistry Accounts",
year="2016",
volume="135",
number="5",
pages="1--9",
issn="1432-2234",
doi="10.1007/s00214-016-1884-y",
url="http://dx.doi.org/10.1007/s00214-016-1884-y"
}


@article{Ekstrom2005,
    author = "Ekström, Ulf and Norman, Patrick and Rizzo, Antonio",
    title = "Four-component Hartree–Fock calculations of magnetic-field induced circular birefringence—Faraday effect—in noble gases and dihalogens",
    journal = "The Journal of Chemical Physics",
    year = "2005",
    volume = "122",
    number = "7",
    eid = 074321,
    pages = "-",
    url = "http://scitation.aip.org/content/aip/journal/jcp/122/7/10.1063/1.1849167",
    doi = "10.1063/1.1849167"
}

@article{Eliav2005,
    author = "Eliav, Ephraim and Vilkas, Marius J. and Ishikawa, Yasuyuki and Kaldor, Uzi",
    title = "Extrapolated intermediate Hamiltonian coupled-cluster approach: Theory and pilot application to electron affinities of alkali atoms",
    journal = "The Journal of Chemical Physics",
    year = "2005",
    volume = "122",
    number = "22",
    eid = 224113,
    url = "http://scitation.aip.org/content/aip/journal/jcp/122/22/10.1063/1.1929727",
    doi = "10.1063/1.1929727"
}

@article{Eliav2009,
    author = {Eliav, Ephraim and Borschevsky, Anastasia and Shamasundar, K. R. and Pal, Sourav and Kaldor, Uzi},
    title = {Intermediate Hamiltonian Hilbert space coupled cluster method: Theory and pilot application},
    journal = {International Journal of Quantum Chemistry},
    volume = {109},
    number = {13},
    publisher = {Wiley Subscription Services, Inc., A Wiley Company},
    issn = {1097-461X},
    url = {http://dx.doi.org/10.1002/qua.22155},
    doi = {10.1002/qua.22155},
    pages = {2909--2915},
    keywords = {coupled cluster, intermediate Hamiltonian, Hilbert space},
    year = {2009},
}

@article{Ermler1981,
    title = "Ab initio effective core potentials including relativistic effects. A procedure for the inclusion of spin-orbit coupling in molecular wavefunctions",
    journal = "Chemical Physics Letters",
    volume = "81",
    number = "1",
    pages = "70 - 74",
    year = "1981",
    issn = "0009-2614",
    doi = "10.1016/0009-2614(81)85329-8",
    url = "http://www.sciencedirect.com/science/article/pii/0009261481853298",
    author = "Walter C. Ermler and Yoon S. Lee and Phillip A. Christiansen and Kenneth S. Pitzer"
}

@article{Faegri2001,
    author = "F{\ae}gri, Knut and Saue, Trond",
    title = "Diatomic molecules between very heavy elements of group 13 and group 17: A study of relativistic effects on bonding",
    journal = "The Journal of Chemical Physics",
    year = "2001",
    volume = "115",
    number = "6",
    pages = "2456-2464",
    url = "http://scitation.aip.org/content/aip/journal/jcp/115/6/10.1063/1.1385366",
    doi = "10.1063/1.1385366"
}

@article{Fleig2001,
   author = "Fleig, Timo and Olsen, Jeppe and Marian, Christel M.",
   title = "The generalized active space concept for the relativistic treatment of electron correlation. I. Kramers-restricted two-component configuration interaction",
   journal = "The Journal of Chemical Physics",
   year = "2001",
   volume = "114",
   number = "11", 
   pages = "4775-4790",
   url = "http://scitation.aip.org/content/aip/journal/jcp/114/11/10.1063/1.1349076",
   doi = "http://dx.doi.org/10.1063/1.1349076" 
}


@article{Fleig2003,
    author = "Fleig, Timo and Olsen, Jeppe and Visscher, Lucas",
    title = "The generalized active space concept for the relativistic treatment of electron correlation. II. Large-scale configuration interaction implementation based on relativistic 2- and 4-spinors and its application",
    journal = "The Journal of Chemical Physics",
    year = "2003",
    volume = "119",
    number = "6",
    pages = "2963-2971",
    url = "http://scitation.aip.org/content/aip/journal/jcp/119/6/10.1063/1.1590636",
    doi = "10.1063/1.1590636"
}

@article{Fleig2005,
    title = "Large-scale electron correlation calculations in the framework of the spin-free dirac formalism: the Au$_2$ molecule revisited",
    journal = "Chemical Physics",
    volume = "311",
    number = "1–2",
    pages = "113 - 120",
    year = "2005",
    note = "Relativistic Effects in Heavy-Element Chemistry and Physics. In Memoriam Bernd A. Hess (1954–2004)",
    issn = "0301-0104",
    doi = "10.1016/j.chemphys.2004.10.003",
    url = "http://www.sciencedirect.com/science/article/pii/S0301010404005580",
    author = "T. Fleig and L. Visscher",
}

@article{Fleig2006,
    author = "Fleig, Timo and Jensen, Hans J{\o}rgen {Aa}. and Olsen, Jeppe and Visscher, Lucas",
    title = "The generalized active space concept for the relativistic treatment of electron correlation. III. Large-scale configuration interaction and multiconfiguration self-consistent-field four-component methods with application to UO$_2$",
    journal = "The Journal of Chemical Physics",
    year = "2006",
    volume = "124",
    number = "10",
    eid = 104106,
    pages = "-",
    url = "http://scitation.aip.org/content/aip/journal/jcp/124/10/10.1063/1.2176609",
    doi = "10.1063/1.2176609"
}

@article{Fleig2006a,
    title = "Invited review: Relativistic wave-function based electron correlation methods",
    journal = "Chemical Physics",
    volume = "395",
    number = "0",
    pages = "2 - 15",
    year = "2012",
    note = "Recent Advances and Applications of Relativistic Quantum Chemistry",
    issn = "0301-0104",
    doi = "10.1016/j.chemphys.2011.06.032",
    url = "http://www.sciencedirect.com/science/article/pii/S0301010411002710",
    author = "Timo Fleig",
}

@phdthesis{Fleig2012,
    author = "Timo Fleig",
    title = "Relativistic wave-function based electron correlation methods",
    school = "Heinrich Heine University Düsseldorf",
    year = "2006",
    note = "Development and Application to Atomic and Molecular Properties",
    url = "http://dirac.chem.sdu.dk/thesis/09.PhD.StefanKnecht.pdf",
}

@article{Fossgaard2003,
    author = "Fossgaard, O. and Gropen, O. and Valero, M. Corral and Saue, T.",
    title = "On the performance of four-component relativistic density functional theory: Spectroscopic constants and dipole moments of the diatomics HX and XY (X,Y=F, Cl, Br, and I)",
    journal = "The Journal of Chemical Physics",
    year = "2003",
    volume = "118",
    number = "23",
    pages = "10418-10430",
    url = "http://scitation.aip.org/content/aip/journal/jcp/118/23/10.1063/1.1574317",
    doi = "10.1063/1.1574317"
}

@article{Gomes2008,
    author = "Gomes, Andre Severo Pereira and Jacob, Christoph R. and Visscher, Lucas",
    title = "Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory",
    journal = "Physical Chemistry Chemical Physics",
    year = "2008",
    volume = "10",
    issue = "35",
    pages = "5353-5362",
    publisher = "The Royal Society of Chemistry",
    doi = "10.1039/B805739G",
    url = "http://dx.doi.org/10.1039/B805739G",
}

@article{Gomes2012a,
    author ="Severo Pereira Gomes, Andre and Jacob, Christoph R.",
    title  ="Quantum-chemical embedding methods for treating local electronic excitations in complex chemical systems",
    journal  ="Annual Reports on the Progress of Chemistry Section C",
    year  ="2012",
    volume  ="108",
    issue  ="1",
    pages  ="222-277",
    publisher  ="The Royal Society of Chemistry",
    doi  ="10.1039/C2PC90007F",
    url  ="http://dx.doi.org/10.1039/C2PC90007F",
}

@article{Gruning2001,
    author = "Grüning, M. and Gritsenko, O. V. and van Gisbergen, S. J. A. and Baerends, E. J.",
    title = "Shape corrections to exchange-correlation potentials by gradient-regulated seamless connection of model potentials for inner and outer region",
    journal = "The Journal of Chemical Physics",
    year = "2001",
    volume = "114",
    number = "2",
    pages = "652-660",
    url = "http://scitation.aip.org/content/aip/journal/jcp/114/2/10.1063/1.1327260",
    doi = "10.1063/1.1327260"
}

@article{Hamilton1986,
    author = "Hamilton, Tracy P. and Pulay, Peter",
    title = "Direct inversion in the iterative subspace (DIIS) optimization of open-shell, excited-state, and small multiconfiguration SCF wave functions",
    journal = "The Journal of Chemical Physics",
    year = "1986",
    volume = "84",
    number = "10",
    pages = "5728-5734",
    url = "http://scitation.aip.org/content/aip/journal/jcp/84/10/10.1063/1.449880",
    doi = "10.1063/1.449880"
}

@article{Hofener2012,
    author = "Höfener, Sebastian and Severo Pereira Gomes, André and Visscher, Lucas",
    title = "Molecular properties via a subsystem density functional theory formulation: A common framework for electronic embedding",
    journal = "The Journal of Chemical Physics",
    year = "2012",
    volume = "136",
    number = "4",
    eid = 044104,
    pages = "-",
    url = "http://scitation.aip.org/content/aip/journal/jcp/136/4/10.1063/1.3675845",
    doi = "10.1063/1.3675845"
}

@article{Hofener2013,
    author = "Höfener, Sebastian and Gomes, André Severo Pereira and Visscher, Lucas",
    title = "Solvatochromic shifts from coupled-cluster theory embedded in density functional theory",
    journal = "The Journal of Chemical Physics",
    year = "2013",
    volume = "139",
    number = "10",
    eid = 104106,
    pages = "-",
    url = "http://scitation.aip.org/content/aip/journal/jcp/139/10/10.1063/1.4820488",
    doi = "10.1063/1.4820488"
}

@article{Hoffman1963,
   author = "Hoffmann, Roald",
   title = "An Extended Huckel Theory. I. Hydrocarbons",
   journal = "The Journal of Chemical Physics",
   year = "1963",
   volume = "39",
   number = "6", 
   eid = "",
   pages = "1397-1412",
   url = "http://scitation.aip.org/content/aip/journal/jcp/39/6/10.1063/1.1734456",
   doi = "http://dx.doi.org/10.1063/1.1734456" 
}

@article{Hughes1992,
    title = "High sectors in the Fock space coupled-cluster method",
    journal = "Chemical Physics Letters",
    volume = "194",
    number = "1–2",
    pages = "99 - 104",
    year = "1992",
    issn = "0009-2614",
    doi = "10.1016/0009-2614(92)85749-Z",
    url = "http://www.sciencedirect.com/science/article/pii/000926149285749Z",
    author = "S.R. Hughes and Uzi Kaldor"
}

@article{Hughes1993,
    title = "The coupled-cluster method with full inclusion of single, double and triple excitations applied to high sectors of the Fock space",
    journal = "Chemical Physics Letters",
    volume = "204",
    number = "3–4",
    pages = "339 - 342",
    year = "1993",
    issn = "0009-2614",
    doi = "10.1016/0009-2614(93)90019-W",
    url = "http://www.sciencedirect.com/science/article/pii/000926149390019W",
    author = "S.R. Hughes and Uzi Kaldor"
}

@article{Hughes1993a,
    title = {Fock-space coupled-cluster method: The (1,2) sector},
    author = {Hughes, S. R. and Kaldor, Uzi},
    journal = {Physical Review A},
    volume = {47},
    issue = {6},
    pages = {4705--4712},
    numpages = {0},
    year = {1993},
    month = {Jun},
    publisher = {American Physical Society},
    doi = {10.1103/PhysRevA.47.4705},
    url = {http://link.aps.org/doi/10.1103/PhysRevA.47.4705}
}

@article{Hughes1995,
    author = {Hughes, S. R. and Kaldor, Uzi},
    title = {The coupled-cluster method in high sectors of the Fock space},
    journal = {International Journal of Quantum Chemistry},
    volume = {55},
    number = {2},
    publisher = {John Wiley & Sons, Inc.},
    issn = {1097-461X},
    url = {http://dx.doi.org/10.1002/qua.560550207},
    doi = {10.1002/qua.560550207},
    pages = {127--132},
    year = {1995},
}

@article{IIkura2001,
    author = "Iikura, Hisayoshi and Tsuneda, Takao and Yanai, Takeshi and Hirao, Kimihiko",
    title = "A long-range correction scheme for generalized-gradient-approximation exchange functionals",
    journal = "The Journal of Chemical Physics",
    year = "2001",
    volume = "115",
    number = "8",
    pages = "3540-3544",
    url = "http://scitation.aip.org/content/aip/journal/jcp/115/8/10.1063/1.1383587",
    doi = "10.1063/1.1383587"
}

@article{Ilias2001,
    author = "Ilia\v{s}, Miroslav and Kellö, Vladimír and Visscher, Lucas and Schimmelpfennig, Bernd",
    title = "Inclusion of mean-field spin–orbit effects based on all-electron two-component spinors: Pilot calculations on atomic and molecular properties",
    journal = "The Journal of Chemical Physics",
    year = "2001",
    volume = "115",
    number = "21",
    pages = "9667-9674",
    url = "http://scitation.aip.org/content/aip/journal/jcp/115/21/10.1063/1.1413510",
    doi = "10.1063/1.1413510"
}

@article{Ilias2005,
    title = "Theoretical study of PbO and the PbO anion",
    journal = "Chemical Physics Letters",
    volume = "408",
    number = "4–6",
    pages = "210 - 215",
    year = "2005",
    issn = "0009-2614",
    doi = "10.1016/j.cplett.2005.04.027",
    url = "http://www.sciencedirect.com/science/article/pii/S0009261405005440",
    author = "Ilia\v{s}, Miroslav and Jensen, Hans J{\o}rgen {Aa}. and Kellö, Vladimir and Roos, Björn O. and Urban, Miroslav"
}

@article{Ilias2007,
    author = "Ilia\v{s}, Miroslav and Saue, Trond",
    title = "An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation",
    journal = "The Journal of Chemical Physics",
    year = "2007",
    volume = "126",
    number = "6",
    eid = 064102,
    pages = "-",
    url = "http://scitation.aip.org/content/aip/journal/jcp/126/6/10.1063/1.2436882",
    doi = "10.1063/1.2436882"
}

@article{Ilias2010,
    author = {{Ilia{\v s}}, M. and {Kell{\"o}}, V. and {Urban}, M.},
    title = "{Relativistic effects in atomic and molecular properties}",
    journal = {Acta Physica Slovaca},
    year = 2010,
    month = jun,
    volume = 60,
    pages = {259-391},
    doi = {10.2478/v10155-010-0003-1},
    adsurl = {http://adsabs.harvard.edu/abs/2010AcPSl..60..259I},
    adsnote = {Provided by the SAO/NASA Astrophysics Data System}
}

@article{Ilias2013,
    author = {{Ilia{\v s}}, Miroslav and Jensen, Hans J{\o}rgen {Aa}. and Bast, Radovan and Saue, Trond},
    title = {Gauge origin independent calculations of molecular magnetisabilities in relativistic four-component theory},
    journal = {Molecular Physics},
    volume = {111},
    number = {9-11},
    pages = {1373-1381},
    year = {2013},
    doi = {10.1080/00268976.2013.798436},
    URL = {http://dx.doi.org/10.1080/00268976.2013.798436},
    eprint = {http://dx.doi.org/10.1080/00268976.2013.798436}
}

@article{Ilias2014,
year={2014},
issn={1570-7873},
journal={Journal of Grid Computing},
volume={12},
number={4},
doi={10.1007/s10723-014-9309-4},
title={Grid Computing with Relativistic Quantum Chemistry Software},
url={http://dx.doi.org/10.1007/s10723-014-9309-4},
publisher={Springer Netherlands},
keywords={DIRAC program suite; Adaptation for grid computing; Relativistic quantum chemistry; Effective grid utilization; Static executable},
author={Ilia{\v{s}}, Miroslav and Dobruck{\{'y}}, Miroslav},
pages={681-690},
language={English}
}

@article{Jacob2011,
 author={Jacob, Christoph R. and Beyhan, S. Maya and Bulo, Rosa E. and Gomes, Andre Severo Pereira and Gatz, Andreas W. and Kiewisch, Karin and Sikkema, Jetze and Visscher, Lucas},
 title = {PyADF A scripting framework for multiscale quantum chemistry},
 journal = {Journal of Computational Chemistry},
 volume = {32},
 number = {10},
 publisher = {Wiley Subscription Services, Inc., A Wiley Company},
 issn = {1096-987X},
 url = {http://dx.doi.org/10.1002/jcc.21810},
 doi = {10.1002/jcc.21810},
 pages = {2328--2338},
 keywords = {multiscale, scripting, workflow, embedding},
 year = {2011}
}

@article{Jacob2013,
    author = {Jacob, Christoph R. and Neugebauer, Johannes},
    title = {Subsystem density-functional theory},
    journal = {Wiley Interdisciplinary Reviews: Computational Molecular Science},
    volume = {4},
    number = {4},
    issn = {1759-0884},
    url = {http://dx.doi.org/10.1002/wcms.1175},
    doi = {10.1002/wcms.1175},
    pages = {325--362},
    year = {2014},
}

@article{Jensen1988,
    author = "Jensen, Hans J{\o}rgen {Aa}. and J{\o}rgensen, Poul and {\AA}gren, Hans and Olsen, Jeppe",
    title = "Second-order M{\o}ller-Plesset perturbation theory as a configuration and orbital generator in multiconfiguration self-consistent field calculations",
    journal = "The Journal of Chemical Physics",
    year = "1988",
    volume = "88",
    number = "6",
    pages = "3834-3839",
    url = "http://scitation.aip.org/content/aip/journal/jcp/88/6/10.1063/1.453884",
    doi = "10.1063/1.453884"
}

@article{Jensen1996,
    author = "Jensen, Hans J{\o}rgen {Aa}. and Dyall, Kenneth G. and Saue, Trond and F{\ae}gri, Knut",
    title = "Relativistic four-component multiconfigurational self-consistent-field theory for molecules: Formalism",
    journal = "The Journal of Chemical Physics",
    year = "1996",
    volume = "104",
    number = "11",
    pages = "4083-4097",
    url = "http://scitation.aip.org/content/aip/journal/jcp/104/11/10.1063/1.471644",
    doi = "10.1063/1.471644"
}

@article{Keal2003,
    author = "Keal, Thomas W. and Tozer, David J.",
    title = "The exchange-correlation potential in Kohn–Sham nuclear magnetic resonance shielding calculations",
    journal = "The Journal of Chemical Physics",
    year = "2003",
    volume = "119",
    number = "6",
    pages = "3015-3024",
    url = "http://scitation.aip.org/content/aip/journal/jcp/119/6/10.1063/1.1590634",
    doi = "10.1063/1.1590634"
}

@article{Knecht2008,
    author = "Knecht, Stefan and Jensen, Hans J{\o}gen {Aa}. and Fleig, Timo",
    title = "Large-scale parallel configuration interaction. I. Nonrelativistic and scalar-relativistic general active space implementation with application to (Rb–Ba)+",
    journal = "The Journal of Chemical Physics",
    year = "2008",
    volume = "128",
    number = "1",
    eid = 014108,
    pages = "-",
    url = "http://scitation.aip.org/content/aip/journal/jcp/128/1/10.1063/1.2805369",
    doi = "10.1063/1.2805369"
}

@phdthesis{Knecht2009,
    author = {Knecht, Stefan R.},
    title = {Parallel Relativistic Multiconfiguration Methods: New Powerful Tools for Heavy-Element Electronic-Structure Studies},
    school = {Mathematisch-Naturwissenschaftliche Fakult{\"a}t},
    year = 2009,
    address = {Heinrich-Heine-Universit{\"a}t D{\"u}sseldorf},
    url = {http://docserv.uni-duesseldorf.de/servlets/DocumentServlet?id=13226},
}

@unpublished{Knecht2010,
    author = "Knecht, S. and Saue, T.",
    title = "X2Cmod: A modular code for Exact-Two-Component Hamiltonian Transformations",
    year = "2010",
    note = "2010-2013 with contributions from M. Ilias, H. J. {Aa}. Jensen and M. Repisky",
}

@article{Knecht2010a,
    author = "Knecht, Stefan and Jensen, Hans J{\o}rgen {Aa}. and Fleig, Timo",
    title = "Large-scale parallel configuration interaction. II. Two- and four-component double-group general active space implementation with application to BiH",
    journal = "The Journal of Chemical Physics",
    year = "2010",
    volume = "132",
    number = "1",
    eid = 014108,
    pages = "-",
    url = "http://scitation.aip.org/content/aip/journal/jcp/132/1/10.1063/1.3276157",
    doi = "10.1063/1.3276157"
}

@article{Knecht2014a,
    author = "Knecht, Stefan and Legeza, Örs and Reiher, Markus",
    title = "Communication: Four-component density matrix renormalization group",
    journal = "The Journal of Chemical Physics",
    year = "2014",
    volume = "140",
    number = "4",
    eid = 041101,
    pages = "-",
    url = "http://scitation.aip.org/content/aip/journal/jcp/140/4/10.1063/1.4862495",
    doi = "10.1063/1.4862495"
}

@unpublished{Knecht2014,
    author = "Knecht, Repisky, Jensen and Ruud and Saue",
    title = "Genuine relativistic quantum chemistry with exact two-component Hamiltonians: The easy way to infinite-order two-electron spin-orbit corrections",
    journal = "Journal of Chemical Theory and Computation",
    year = "2014",
    note = "in preparation",
}

@article{Knecht2011,
    year={2011},
    issn={1432-881X},
    journal={Theoretical Chemistry Accounts},
    volume={129},
    number={3-5},
    doi={10.1007/s00214-011-0911-2},
    title = {Mossbauer spectroscopy for heavy elements: a relativistic benchmark study of mercury},
    url={http://dx.doi.org/10.1007/s00214-011-0911-2},
    publisher={Springer-Verlag},
    author={Knecht, Stefan and Fux, Samuel and van Meer, Robert and Visscher, Lucas and Reiher, Markus and Saue, Trond},
    pages={631-650},
    language={English}
}

@article{Knizia2013,
title = {{I}ntrinsic {A}tomic {O}rbitals: {A}n {U}nbiased {B}ridge between {Q}uantum {T}heory and {C}hemical {C}oncepts} ,
author = {Knizia, Gerald},
journal = {Journal of Chemical Theory and Computation},
volume = {9},
number = {11},
pages = {4834-4843},
year = {2013},
doi = {10.1021/ct400687b},
URL = {http://dx.doi.org/10.1021/ct400687b}
}

@article{Kullie2011,
    title = "Range-separated density functional theory: A 4-component relativistic study of the rare gas dimers He2, Ne2, Ar2, Kr2, Xe2, Rn2 and Uuo2",
    journal = "Chemical Physics",
    volume = "395",
    number = "0",
    pages = "54 - 62",
    year = "2012",
    note = "Recent Advances and Applications of Relativistic Quantum Chemistry",
    issn = "0301-0104",
    doi = "10.1016/j.chemphys.2011.06.024",
    url = "http://www.sciencedirect.com/science/article/pii/S0301010411002631",
    author = "Ossama Kullie and Trond Saue",
}

@article{Kutzelnigg1984,
    author = {Kutzelnigg, Werner},
    title = {Chemical Bonding in Higher Main Group Elements},
    journal = {Angewandte Chemie International Edition in English},
    volume = {23},
    number = {4},
    publisher = {Hathig \& Wepf Verlag},
    issn = {1521-3773},
    url = {http://dx.doi.org/10.1002/anie.198402721},
    doi = {10.1002/anie.198402721},
    pages = {272--295},
    keywords = {Bond theory, Main group elements},
    year = {1984},
}

@article{Landau2004,
    author = "Landau, Arie and Eliav, Ephraim and Ishikawa, Yasuyuki and Kaldor, Uzi",
    title = "Mixed-sector intermediate Hamiltonian Fock-space coupled cluster approach",
    journal = "The Journal of Chemical Physics",
    year = "2004",
    volume = "121",
    number = "14",
    pages = "6634-6639",
    url = "http://scitation.aip.org/content/aip/journal/jcp/121/14/10.1063/1.1788652",
    doi = "10.1063/1.1788652"
}

@article{Laerdahl1997,
    year={1997},
    issn={1432-881X},
    journal={Theoretical Chemistry Accounts},
    volume={97},
    number={1-4},
    doi={10.1007/s002140050251},
    title = {Direct relativistic MP2: properties of ground state CuF, AgF and AuF},
    url={http://dx.doi.org/10.1007/s002140050251},
    publisher={Springer-Verlag},
    keywords={Key words: Direct methods; Relativistic effects; MP2; Ground state properties: CuF; AgF; AuF},
    author={Laerdahl, Jon K. and Saue, Trond and Faegri Jr., Knut},
    pages={177-184},
    language={English}
}

@article{Laerdahl1999,
    title = {Fully relativistic ab initio calculations of the energies of chiral molecules including parity-violating weak interactions},
    author = {Laerdahl, Jon K. and Schwerdtfeger, Peter},
    journal = {Physical Review A},
    volume = {60},
    issue = {6},
    pages = {4439--4453},
    numpages = {0},
    year = {1999},
    month = {Dec},
    publisher = {American Physical Society},
    doi = {10.1103/PhysRevA.60.4439},
    url = {http://link.aps.org/doi/10.1103/PhysRevA.60.4439}
}

@article{Lee1977,
    author = "Lee, Yoon S. and Ermler, Walter C. and Pitzer, Kenneth S.",
    title = "Abinitio effective core potentials including relativistic effects. I. Formalism and applications to the Xe and Au atoms",
    journal = "The Journal of Chemical Physics",
    year = "1977",
    volume = "67",
    number = "12",
    pages = "5861-5876",
    url = "http://scitation.aip.org/content/aip/journal/jcp/67/12/10.1063/1.434793",
    doi = "10.1063/1.434793"
}

@article{Lee1988,
    title = {Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density},
    author = {Lee, Chengteh and Yang, Weitao and Parr, Robert G.},
    journal = {Physical Review B},
    volume = {37},
    issue = {2},
    pages = {785--789},
    numpages = {0},
    year = {1988},
    month = {Jan},
    publisher = {American Physical Society},
    doi = {10.1103/PhysRevB.37.785},
    url = {http://link.aps.org/doi/10.1103/PhysRevB.37.785}
}

@article{Levy1967,
    year={1967},
    issn={0010-3616},
    journal={Communications in Mathematical Physics},
    volume={6},
    number={4},
    doi={10.1007/BF01646020},
    title = {Nonrelativistic particles and wave equations},
    url={http://dx.doi.org/10.1007/BF01646020},
    publisher={Springer-Verlag},
    author={Lévy-Leblond, Jean-Marc},
    pages={286-311},
    language={English}
}

@article{Lindh2001,
    author={Lindh, Roland and Malmqvist, Per-Ake and Gagliardi, Laura},
    title = {Molecular integrals by numerical quadrature. I. Radial integration},
    year={2001},
    issn={1432-881X},
    journal={Theoretical Chemistry Accounts},
    volume={106},
    number={3},
    doi={10.1007/s002140100263},
    url={http://dx.doi.org/10.1007/s002140100263},
    publisher={Springer-Verlag},
    keywords={Key words:Numerical quadrature; Molecular orbital theory; Density functional theory},
    pages={178-187},
    language={English}
}

@article{Mulliken1955,
    author = "Mulliken, R. S.",
    title = "Electronic Population Analysis on LCAO MO Molecular Wave Functions. I",
    journal = "The Journal of Chemical Physics",
    year = "1955",
    volume = "23",
    number = "10",
    pages = "1833-1840",
    url = "http://scitation.aip.org/content/aip/journal/jcp/23/10/10.1063/1.1740588",
    doi = "10.1063/1.1740588"
}

@article{Mayer1996,
    title = {Relevance of relativistic exchange-correlation functionals and of finite nuclei in molecular density-functional calculations},
    author = {Mayer, Markus and H\"aberlen, Oliver D. and R\"osch, Notker},
    journal = {Physical Review A},
    volume = {54},
    issue = {6},
    pages = {4775--4782},
    numpages = {0},
    year = {1996},
    month = {Dec},
    publisher = {American Physical Society},
    doi = {10.1103/PhysRevA.54.4775},
    url = {http://link.aps.org/doi/10.1103/PhysRevA.54.4775}
}

@inbook{Mennucci2007,
    booktitle = {Continuum Solvation Models in Chemical Physics},
    title = {Front Matter},
    editor = {B. Mennucci, R. Cammi},
    author = {B. Mennucci, R. Cammi},
    publisher = {John Wiley \& Sons, Ltd},
    isbn = {9780470515235},
    url = {http://dx.doi.org/10.1002/9780470515235.fmatter},
    doi = {10.1002/9780470515235.fmatter},
    pages = {i--xv},
    year = {2007},
}

@article{MOLFDIR,
    author = {L. Visscher and O. Visser and P.J.C. Aerts and H. Merenga and W.C. Nieuwpoort},
    title = {Relativistic quantum chemistry: the {MOLFDIR} program package},
    journal = "Computer Physics Communications",
    volume = "81",
    number = "1 - 2",
    pages = "120 - 144",
    year = "1994",
    issn = "0010-4655",
    doi = "10.1016/0010-4655(94)90115-5",
    url = "http://www.sciencedirect.com/science/article/pii/0010465594901155"
}

@book{Moss1973,
    title = {Advanced Molecular Quantum Mechanics: An Introduction to Relativistic Quantum Mechanics and the Quantum Theory of Radiation (Studies in Chemical Physics)},
    author={R. E. Moss},
    publisher={Springer},
    year={1973},
    month={5},
    edition={1},
    isbn={9780412104909},
    url={http://amazon.com/o/ASIN/0412104903/},
    totalpages={300}
}

@article{Mukherjee2009,
    author = {Mukherjee, Debashis and Sahoo, B. K. and Nataraj, H. S. and Das, B. P.},
    title = {Relativistic Coupled Cluster (RCC) Computation of the Electric Dipole Moment Enhancement Factor of Francium Due to the Violation of Time Reversal Symmetry},
    journal = {The Journal of Physical Chemistry A},
    volume = {113},
    number = {45},
    pages = {12549-12557},
    year = {2009},
    doi = {10.1021/jp904020s},
    note ={PMID: 19795824},
    url = {http://dx.doi.org/10.1021/jp904020s},
    eprint = {http://dx.doi.org/10.1021/jp904020s}
}

@article{Nataraj2007,
    author={H S Nataraj and B K Sahoo and B P Das and R K Chaudhuri and D Mukherjee},
    title = {The electron electric dipole moment enhancement factors of Rubidium and Caesium atoms},
    journal={Journal of Physics: Conference Series},
    volume={80},
    number={1},
    pages={012050},
    url={http://stacks.iop.org/1742-6596/80/i=1/a=012050},
    year={2007}
}

@article{Nielsen_JCP1980,
    author = "Nielsen, Egon S. and J{\o}rgensen, Poul and Oddershede, Jens",
    title = "Transition moments and dynamic polarizabilities in a second order polarization propagator approach",
    journal = "The Journal of Chemical Physics",
    year = "1980",
    volume = "73",
    number = "12",
    pages = "6238-6246",
    url = "http://scitation.aip.org/content/aip/journal/jcp/73/12/10.1063/1.440119",
    doi = "10.1063/1.440119"
}

@article{Norman2011,
    author ="Norman, Patrick",
    title ="A perspective on nonresonant and resonant electronic response theory for time-dependent molecular properties",
    journal ="Physical Chemistry Chemical Physics",
    year ="2011",
    volume ="13",
    issue ="46",
    pages ="20519-20535",
    publisher ="The Royal Society of Chemistry",
    doi ="10.1039/C1CP21951K",
    url ="http://dx.doi.org/10.1039/C1CP21951K"
}

@article{Norman2012,
author = "Norman, Patrick Norman and Jensen, Hans J{\o}rgen {Aa}.",
title = "Phosphorescence parameters for platinum (II) organometallic chromophores: A study at the non-collinear four-component Kohn-Sham level of theory",
journal = "Chemical Physics Letters",
volume = "531",
number = " ",
pages = "229 - 235",
year = "2012",
issn = "0009-2614",
doi = "http://dx.doi.org/10.1016/j.cplett.2012.02.012",
url = "http://www.sciencedirect.com/science/article/pii/S0009261412001996"
}

@article{Olejniczak2012,
    author = "Olejniczak, Malgorzata and Bast, Radovan and Saue, Trond and Pecul, Magdalena",
    title = "A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis",
    journal = "The Journal of Chemical Physics",
    year = "2012",
    volume = "136",
    number = "1",
    eid = 014108,
    pages = "-",
    url = "http://scitation.aip.org/content/aip/journal/jcp/136/1/10.1063/1.3671390",
    doi = "10.1063/1.3671390"
}

@article{Olsen1990,
    title = "Passing the one-billion limit in full configuration-interaction (FCI) calculations",
    journal = "Chemical Physics Letters",
    volume = "169",
    number = "6",
    pages = "463 - 472",
    year = "1990",
    issn = "0009-2614",
    doi = "10.1016/0009-2614(90)85633-N",
    url = "http://www.sciencedirect.com/science/article/pii/000926149085633N",
    author = "Jeppe Olsen and Poul J{\o}rgensen and Jack Simons" }

@article{Park2012,
    author = "Y. C. Park, I. S. Lim, and Y. S. Lee",
    title = "Two-Component Spin-orbit Effective Core Potential Calculations with an All-electron Relativistic Program DIRAC",
    journal = "Bulletin of the Korean Chemical Society",
    volume = "33",
    number = "3",
    pages = "803 - 808",
    year = "2012",
    doi = "10.5012/bkcs.2012.33.3.803",
    url = "http://dx.doi.org/10.5012/bkcs.2012.33.3.803",
}

@article{Peach2008,
    author = "Peach, Michael J. G. and Benfield, Peter and Helgaker, Trygve and Tozer, David J.",
    title = "Excitation energies in density functional theory: An evaluation and a diagnostic test",
    journal = "The Journal of Chemical Physics",
    year = "2008",
    volume = "128",
    number = "4",
    eid = 044118,
    pages = "-",
    url = "http://scitation.aip.org/content/aip/journal/jcp/128/4/10.1063/1.2831900",
    doi = "10.1063/1.2831900"
}

@article{Pecul2004,
    author = "Pecul, Magdalena and Saue, Trond and Ruud, Kenneth and Rizzo, Antonio",
    title = "Electric field effects on the shielding constants of noble gases: A four-component relativistic Hartree-Fock study",
    journal = "The Journal of Chemical Physics",
    year = "2004",
    volume = "121",
    number = "7",
    pages = "3051-3057",
    url = "http://scitation.aip.org/content/aip/journal/jcp/121/7/10.1063/1.1771635",
    doi = "10.1063/1.1771635"
}

@article{Peng2012,
    author = "Peng, Daoling and Reiher, Markus",
    title = "Local relativistic exact decoupling",
    journal = "The Journal of Chemical Physics",
    year = "2012",
    volume = "136",
    number = "24",
    eid = 244108,
    pages = "-",
    url = "http://scitation.aip.org/content/aip/journal/jcp/136/24/10.1063/1.4729788",
    doi = "10.1063/1.4729788"
}

@article{Perdew1986,
    title = {Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation},
    author = {Perdew, John P. and Yue, Wang},
    journal = {Physical Review B},
    volume = {33},
    issue = {12},
    pages = {8800--8802},
    numpages = {0},
    year = {1986},
    month = {Jun},
    publisher = {American Physical Society},
    doi = {10.1103/PhysRevB.33.8800},
    url = {http://link.aps.org/doi/10.1103/PhysRevB.33.8800}
}

@article{Pernpointner2003,
    author = {Pernpointner, Markus and Visscher, Lucas},
    title = {Parallelization of four-component calculations. II. Symmetry-driven parallelization of the 4-Spinor CCSD algorithm},
    journal = {Journal of Computational Chemistry},
    volume = {24},
    number = {6},
    publisher = {Wiley Subscription Services, Inc., A Wiley Company},
    issn = {1096-987X},
    url = {http://dx.doi.org/10.1002/jcc.10215},
    doi = {10.1002/jcc.10215},
    pages = {754--759},
    keywords = {four-component calculations, coupled-cluster method, parallelization technique},
    year = {2003},
}

@article{Pernpointner2004,
    author = "Pernpointner, M.",
    title = "The one-particle Greens function method in the Dirac–Hartree–Fock framework. II. Third-order valence ionization energies of the noble gases, CO and ICN",
    journal = "The Journal of Chemical Physics",
    year = "2004",
    volume = "121",
    number = "18",
    pages = "8782-8791",
    url = "http://scitation.aip.org/content/aip/journal/jcp/121/18/10.1063/1.1802792",
    doi = "10.1063/1.1802792"
}

@article{Pernpointner2010,
    author={Markus Pernpointner},
    title = {The four-component two-particle propagator for the calculation of double-ionization spectra of heavy-element compounds: I. Method},
    journal={Journal of Physics B: Atomic, Molecular and Optical Physics},
    volume={43},
    number={20},
    pages={205102},
    url={http://stacks.iop.org/0953-4075/43/i=20/a=205102},
    year={2010},
}

@article{Pulay1980,
    title = "Convergence acceleration of iterative sequences. the case of scf iteration",
    journal = "Chemical Physics Letters",
    volume = "73",
    number = "2",
    pages = "393 - 398",
    year = "1980",
    issn = "0009-2614",
    doi = "10.1016/0009-2614(80)80396-4",
    url = "http://www.sciencedirect.com/science/article/pii/0009261480803964",
    author = "Péter Pulay"
}

@article{Pulay1982,
    author = {Pulay, P.},
    title = {Improved SCF convergence acceleration},
    journal = {Journal of Computational Chemistry},
    volume = {3},
    number = {4},
    publisher = {John Wiley \& Sons, Inc.},
    issn = {1096-987X},
    url = {http://dx.doi.org/10.1002/jcc.540030413},
    doi = {10.1002/jcc.540030413},
    pages = {556--560},
    year = {1982},
}

@book{Reiher2009,
    title = {Relativistic Quantum Chemistry: The Fundamental Theory of Molecular Science},
    author={Markus Reiher and Alexander Wolf},
    publisher={Wiley-VCH},
    year={2009},
    month={2},
    edition={1},
    isbn={9783527312924},
    url={http://amazon.com/o/ASIN/3527312927/},
    totalpages={690}
}

@article{Saue1997,
    author = {SAUE, By T. and FAEGRI, K. and HELGAKER, T. and GROPEN, O.},
    title = {Principles of direct 4-component relativistic SCF: application to caesium auride},
    journal = {Molecular Physics},
    volume = {91},
    number = {5},
    pages = {937-950},
    year = {1997},
    doi = {10.1080/002689797171058},
    url = {http://www.tandfonline.com/doi/abs/10.1080/002689797171058}
}

@incollection{Saue2000,
    year={2000},
    isbn={978-3-540-67631-7},
    booktitle = {Mathematical Models and Methods for Ab Initio Quantum Chemistry},
    volume={74},
    series={Lecture Notes in Chemistry},
    doi={10.1007/978-3-642-57237-1_11},
    title = {Quaternion symmetry of the Dirac equation},
    url={http://dx.doi.org/10.1007/978-3-642-57237-1_11},
    publisher={Springer Berlin Heidelberg},
    author={Saue, T. and Jensen, H. J. {Aa}.},
    pages={227-246},
    language={English}
}

@article{Saue2002,
    author = {Saue, Trond and Helgaker, Trygve},
    title = {Four-component relativistic Kohn-Sham theory},
    journal = {Journal of Computational Chemistry},
    volume = {23},
    number = {8},
    publisher = {Wiley Subscription Services, Inc., A Wiley Company},
    issn = {1096-987X},
    url = {http://dx.doi.org/10.1002/jcc.10066},
    doi = {10.1002/jcc.10066},
    pages = {814--823},
    keywords = {Kohn-Sham theory, four-component relativistic implementation},
    year = {2002},
}

@incollection{Saue2002a,
    title = "Chapter 7 Post Dirac-Hartree-Fock methods—properties",
    editor = "Peter Schwerdtfeger",
    booktitle = "Relativistic Electronic Structure Theory",
    publisher = "Elsevier",
    year = "2002",
    volume = "11",
    pages = "332 - 400",
    series = "Theoretical and Computational Chemistry",
    issn = "1380-7323",
    doi = "10.1016/S1380-7323(02)80033-4",
    url = "http://www.sciencedirect.com/science/article/pii/S1380732302800334",
    author = "Trond Saue"
}

@article{Saue2003,
    author = "Saue, T. and Jensen, H. J. {Aa}.",
    title = "Linear response at the 4-component relativistic level: Application to the frequency-dependent dipole polarizabilities of the coinage metal dimers",
    journal = "The Journal of Chemical Physics",
    year = "2003",
    volume = "118",
    number = "2",
    pages = "522-536",
    url = "http://scitation.aip.org/content/aip/journal/jcp/118/2/10.1063/1.1522407",
    doi = "10.1063/1.1522407"
}

@article{Saue2011,
    author = {Saue, Trond},
    title = {Relativistic Hamiltonians for Chemistry: A Primer},
    journal = {ChemPhysChem},
    volume = {12},
    number = {17},
    publisher = {WILEY-VCH Verlag},
    issn = {1439-7641},
    url = {http://dx.doi.org/10.1002/cphc.201100682},
    doi = {10.1002/cphc.201100682},
    pages = {3077--3094},
    year = {2011},
}

@article{Schipper2000,
    author = "Schipper, P. R. T. and Gritsenko, O. V. and van Gisbergen, S. J. A. and Baerends, E. J.",
    title = "Molecular calculations of excitation energies and (hyper)polarizabilities with a statistical average of orbital model exchange-correlation potentials",
    journal = "The Journal of Chemical Physics",
    year = "2000",
    volume = "112",
    number = "3",
    pages = "1344-1352",
    url = "http://scitation.aip.org/content/aip/journal/jcp/112/3/10.1063/1.480688",
    doi = "10.1063/1.480688"
}

@article{Schirmer1983,
    title = {New approach to the one-particle Green's function for finite Fermi systems},
    author = {Schirmer, J. and Cederbaum, L. S. and Walter, O.},
    journal = {Physical Review A},
    volume = {28},
    issue = {3},
    pages = {1237--1259},
    numpages = {0},
    year = {1983},
    month = {Sep},
    publisher = {American Physical Society},
    doi = {10.1103/PhysRevA.28.1237},
    url = {http://link.aps.org/doi/10.1103/PhysRevA.28.1237}
}

@book{Schwerdtfeger2002,
    title = {Relativistic Electronic Structure Theory - Fundamentals, Volume 11 (Theoretical and Computational Chemistry)},
    author={Peter Schwerdtfeger},
    editor={Peter Schwerdtfeger},
    publisher={Elsevier Science},
    year={2002},
    month={12},
    edition={1},
    isbn={9780444512499},
    url={http://amazon.com/o/ASIN/0444512497/},
    totalpages={946}
 }

@book{Schwerdtfeger2002a,
    title = {Relativistic Electronic Structure Theory, Volume 14: Part 2. Applications (Theoretical and Computational Chemistry) (Pt. 2)},
    author = {Peter Schwerdtfeger},
    editor={Peter Schwerdtfeger},
    publisher={Elsevier Science},
    year={2004},
    month={3},
    edition={1},
    isbn={9780444512994},
    url={http://amazon.com/o/ASIN/0444512993/},
    price={$365.00},
    totalpages={804},
    timestamp={2014.11.16},
}

@article{Shee2016,
    author = {Shee, Avijit and Visscher, Lucas and Saue, Trond},
    title = {{Analytic one-electron properties at the 4-component relativistic coupled cluster level with inclusion of spin-orbit coupling}},
    journal = "The Journal of Chemical Physics",
    year = {2016},
    volume = "145",
    number = "18",
    eid = 184107,
    doi = "10.1063/1.4966643"
}

@book{Siegbahn1969,
    title = {E. S. C. A. applied to free molecules},
    author={Siegbahn, Kai},
    publisher={North-Holland Pub. Co. Amsterdam},
    year={1969},
    month={},
    isbn={0-7204-0160-7},
    url={https://www.worldcat.org/title/e-s-c-a-applied-to-free-molecules/oclc/257983763},
    totalpages={201}
}

@article{Sikkema2009,
    author = "Sikkema, Jetze and Visscher, Lucas and Saue, Trond and Ilias, Miroslav",
    title = "The molecular mean-field approach for correlated relativistic calculations",
    journal = "The Journal of Chemical Physics",
    year = "2009",
    volume = "131",
    number = "12",
    eid = 124116,
    pages = "-",
    url = "http://scitation.aip.org/content/aip/journal/jcp/131/12/10.1063/1.3239505",
    doi = "10.1063/1.3239505"
}

@article{Stanton1984,
    author = "Stanton, Richard E. and Havriliak, Stephen",
    title = "Kinetic balance: A partial solution to the problem of variational safety in Dirac calculations",
    journal = "The Journal of Chemical Physics",
    year = "1984",
    volume = "81",
    number = "4",
    pages = "1910-1918",
    url = "http://scitation.aip.org/content/aip/journal/jcp/81/4/10.1063/1.447865",
    doi = "10.1063/1.447865"
}

@article{Stone1969,
    author = {Stone, Robert George and Pochan, J. M. and Flygare, Willis H.},
    title = {Zeeman studies including the molecular g values, magnetic susceptibilities, and molecular quadrupole moments in phosphorus and nitrogen trifluorides and phosphoryl, thionyl, and sulfuryl fluorides},
    journal = {Inorganic Chemistry},
    volume = {8},
    number = {12},
    pages = {2647-2655},
    year = {1969},
    doi = {10.1021/ic50082a021},
    url = {http://dx.doi.org/10.1021/ic50082a021},
    eprint = {http://dx.doi.org/10.1021/ic50082a021}
}

@article{vanStralen2005,
  author = {van Stralen, Joost N. P. and Visscher, Lucas and Larsen, Christoffer Vaaben and Jensen, Hans J{\o}rgen {Aa}.},
  title = {First-order {MP2} molecular properties in a relativistic framework},
  journal = {Chemical Physics},
  volume = {311},
  number = {1-2},
  pages = {81-95},
  year = {2005},
  note = {Relativistic Effects in Heavy-Element Chemistry and Physics. In Memoriam Bernd A. Hess (1954-2004) },
  issn = {0301-0104},
  doi = {http://dx.doi.org/10.1016/j.chemphys.2004.10.018},
  url = {http://www.sciencedirect.com/science/article/pii/S0301010404005762}
}

@book{Strange1998,
    title = {Relativistic Quantum Mechanics: With Applications in Condensed Matter and Atomic Physics (Religious Studies; 47)},
    author={Strange, Paul},
    publisher={Cambridge University Press},
    year={1998},
    month={11},
    edition={First Edition},
    isbn={9780521565837},
    url={http://amazon.com/o/ASIN/0521565839/},
    totalpages={612},
    timestamp={2014.11.16},
}

@article{Sultzer2011,
    author ="Sulzer, David and Olejniczak, Malgorzata and Bast, Radovan and Saue, Trond",
    title ="4-Component relativistic magnetically induced current density using London atomic orbitals",
    journal ="Physical Chemistry Chemical Physics",
    year ="2011",
    volume ="13",
    issue ="46",
    pages ="20682-20689",
    publisher ="The Royal Society of Chemistry",
    doi ="10.1039/C1CP22457C",
    url ="http://dx.doi.org/10.1039/C1CP22457C",
}


@article{Teodoro2014,
author = {Tiago Quevedo Teodoro and Alberico Borges Ferreira da Silva and Roberto Luiz Andrade Haiduke},
title = {Relativistic Prolapse-Free Gaussian Basis Set of Quadruple-{\zeta} Quality: (aug-)RPF-4Z. I. The s- and p-Block Elements},
journal = {Journal of Chemical Theory and Computation},
volume = {10},
number = {9},
pages = {3800-3806},
year = {2014},
doi = {10.1021/ct500518n},
    note ={PMID: 26588525},
URL = {http://dx.doi.org/10.1021/ct500518n}
}


@article{Teodoro2014a,
author = {Tiago Quevedo Teodoro and Alberico Borges Ferreira da Silva and Roberto Luiz Andrade Haiduke},
title = {Relativistic Prolapse-Free Gaussian Basis Set of Quadruple-{\zeta} Quality: (aug-)RPF-4Z. II. The d-Block Elements},
journal = {Journal of Chemical Theory and Computation},
volume = {10},
number = {11},
pages = {4761-4764},
year = {2014},
doi = {10.1021/ct500804j},
   note ={PMID: 26584362},
URL = {http://dx.doi.org/10.1021/ct500804j}
}


@unpublished{Thyssen1998,
    author = "Thyssen, J. and Jensen, H. J. {Aa}.",
    title = "Average-of-configurations SCF manuscript",
    year = "1998",
    note = "unpublished",
}

@phdthesis{Thyssen2004,
    author = "Thyssen, J{\o}rn",
    title = "Development and Applications of Methods for Correlated Relativistic Calculations of Molecular Properties",
    school = "University of Southern Denmark",
    year = "2001",
    url = "http://dirac.chem.sdu.dk/thesis/thesis-jth2001.pdf",
}

@article{Thyssen2008,
    author = "Thyssen, J{\o}rn and Fleig, Timo and Jensen, Hans J{\o}rgen {Aa}.",
    title = "A direct relativistic four-component multiconfiguration self-consistent-field method for molecules",
    journal = "The Journal of Chemical Physics",
    year = "2008",
    volume = "129",
    number = "3",
    eid = 034109,
    pages = "-",
    url = "http://scitation.aip.org/content/aip/journal/jcp/129/3/10.1063/1.2943670",
    doi = "10.1063/1.2943670"
}

@article{Tomasi1994,
    author = {Tomasi, Jacopo and Persico, Maurizio},
    title = {Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent},
    journal = {Chemical Reviews},
    volume = {94},
    number = {7},
    pages = {2027-2094},
    year = {1994},
    doi = {10.1021/cr00031a013},
    url = {http://dx.doi.org/10.1021/cr00031a013},
    eprint = {http://dx.doi.org/10.1021/cr00031a013}
}

@article{Tomasi2005,
    author = {Tomasi, Jacopo and Mennucci, Benedetta and Cammi, Roberto},
    title = {Quantum Mechanical Continuum Solvation Models},
    journal = {Chemical Reviews},
    volume = {105},
    number = {8},
    pages = {2999-3094},
    year = {2005},
    doi = {10.1021/cr9904009},
    note ={PMID: 16092826},
    url = {http://dx.doi.org/10.1021/cr9904009},
    eprint = {http://dx.doi.org/10.1021/cr9904009}
}

@article{Tozer_JCP1998,
    author = "Tozer, David J. and Handy, Nicholas C.",
    title = "Improving virtual Kohn-Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities",
    journal = "The Journal of Chemical Physics",
    year = "1998",
    volume = "109",
    number = "23",
    pages = "10180-10189",
    url = "http://scitation.aip.org/content/aip/journal/jcp/109/23/10.1063/1.477711",
    doi = "10.1063/1.477711"
}

@article{Vad2013,
   author = "Vad, Mads S. and Pedersen, Morten N. and N{\o}rager, Anette and Jensen, Hans J{\o}rgen {Aa}.",
   title = "Correlated four-component EPR g-tensors for doublet molecules",
   journal = "The Journal of Chemical Physics",
   year = "2013",
   volume = "138",
   number = "21", 
   eid = 214106,
   pages = "",
   url = "http://scitation.aip.org/content/aip/journal/jcp/138/21/10.1063/1.4804352",
   doi = "http://dx.doi.org/10.1063/1.4804352" 
}

@article{vanLenthe1994,
    author = "van Lenthe, E. and Baerends, E. J. and Snijders, J. G.",
    title = "Relativistic total energy using regular approximations",
    journal = "The Journal of Chemical Physics",
    year = "1994",
    volume = "101",
    number = "11",
    pages = "9783-9792",
    url = "http://scitation.aip.org/content/aip/journal/jcp/101/11/10.1063/1.467943",
    doi = "10.1063/1.467943"
}

@article{vanLenthe1996,
    author = "van Lenthe, E. and Snijders, J. G. and Baerends, E. J.",
    title = "The zero-order regular approximation for relativistic effects: The effect of spin-orbit coupling in closed shell molecules",
    journal = "The Journal of Chemical Physics",
    year = "1996",
    volume = "105",
    number = "15",
    pages = "6505-6516",
    url = "http://scitation.aip.org/content/aip/journal/jcp/105/15/10.1063/1.472460",
    doi = "10.1063/1.472460"
}

@article{vanLenthe2006,
    author = {Van Lenthe, J. H. and Zwaans, R. and Van Dam, H. J. J. and Guest, M. F.},
    title = {Starting SCF calculations by superposition of atomic densities},
    journal = {Journal of Computational Chemistry},
    volume = {27},
    number = {8},
    publisher = {Wiley Subscription Services, Inc., A Wiley Company},
    issn = {1096-987X},
    url = {http://dx.doi.org/10.1002/jcc.20393},
    doi = {10.1002/jcc.20393},
    pages = {926--932},
    keywords = {SCF calculations, atomic densities},
    year = {2006},
}

@article{Varga1999,
    title = {Systematic study of the Ib diatomic molecules ${\mathrm{Cu}}_{2},$ ${\mathrm{Ag}}_{2}$, and ${\mathrm{Au}}_{2}$ using advanced relativistic density functionals},
    author = {Varga, S. and Engel, E. and Sepp, W.-D. and Fricke, B.},
    journal = {Physical Review A},
    volume = {59},
    issue = {6},
    pages = {4288--4294},
    numpages = {0},
    year = {1999},
    month = {Jun},
    publisher = {American Physical Society},
    doi = {10.1103/PhysRevA.59.4288},
    url = {http://link.aps.org/doi/10.1103/PhysRevA.59.4288}
}

@article{Varga2000,
    author = "Varga, S. and Fricke, B. and Nakamatsu, H. and Mukoyama, T. and Anton, J. and Geschke, D. and Heitmann, A. and Engel, E. and Baştug T.",
    title = "Four-component relativistic density functional calculations of heavy diatomic molecules",
    journal = "The Journal of Chemical Physics",
    year = "2000",
    volume = "112",
    number = "8",
    pages = "3499-3506",
    url = "http://scitation.aip.org/content/aip/journal/jcp/112/8/10.1063/1.480934",
    doi = "10.1063/1.480934"
}

@article{Vies2012,
    title = {Relativistic quantum chemistry on quantum computers},
    author = {Veis, L. and Višňák, J. and Fleig, T. and Knecht, S. and Saue, T. and Visscher, L. and Pittner, J.},
    journal = {Physical Review A},
    volume = {85},
    issue = {3},
    pages = {030304},
    numpages = {5},
    year = {2012},
    month = {Mar},
    publisher = {American Physical Society},
    doi = {10.1103/PhysRevA.85.030304},
    url = {http://link.aps.org/doi/10.1103/PhysRevA.85.030304}
}

@article{Villaume2010,
    author = "Villaume, Sebastien and Saue, Trond and Norman, Patrick",
    title = "Linear complex polarization propagator in a four-component Kohn-Sham framework",
    journal = "The Journal of Chemical Physics",
    year = "2010",
    volume = "133",
    number = "6",
    eid = 064105,
    pages = "-",
    url = "http://scitation.aip.org/content/aip/journal/jcp/133/6/10.1063/1.3461163",
    doi = "10.1063/1.3461163"
}

@article{Visscher1996,
    author = "Visscher, Lucas and Lee, Timothy J. and Dyall, Kenneth G.",
    title = "Formulation and implementation of a relativistic unrestricted coupled-cluster method including noniterative connected triples",
    journal = "The Journal of Chemical Physics",
    year = "1996",
    volume = "105",
    number = "19",
    pages = "8769-8776",
    url = "http://scitation.aip.org/content/aip/journal/jcp/105/19/10.1063/1.472655",
    doi = "10.1063/1.472655"
}

@article{Visscher1997a,
    year={1997},
    issn={1432-881X},
    journal={Theoretical Chemistry Accounts},
    volume={98},
    number={2-3},
    doi={10.1007/s002140050280},
    title = {Approximate molecular relativistic Dirac-Coulomb calculations using a simple Coulombic correction},
    url={http://dx.doi.org/10.1007/s002140050280},
    publisher={Springer-Verlag},
    keywords={Key words: Relativistic calculations; Spectroscopic constants},
    author={Visscher, Lucas},
    pages={68-70},
    language={English}
}

@article{Visscher1997b,
    title = "Dirac-Fock atomic electronic structure calculations using different nuclear charge distributions",
    journal = "Atomic Data and Nuclear Data Tables",
    volume = "67",
    number = "2",
    pages = "207 - 224",
    year = "1997",
    issn = "0092-640X",
    doi = "10.1006/adnd.1997.0751",
    url = "http://www.sciencedirect.com/science/article/pii/S0092640X97907518",
    author = "L. Visscher and K.G. Dyall"
}

@article{Visscher2000,
    author = "Visscher, Lucas and Saue, Trond",
    title = "Approximate relativistic electronic structure methods based on the quaternion modified Dirac equation",
    journal = "The Journal of Chemical Physics",
    year = "2000",
    volume = "113",
    number = "10",
    pages = "3996-4002",
    url = "http://scitation.aip.org/content/aip/journal/jcp/113/10/10.1063/1.1288371",
    doi = "10.1063/1.1288371"
}

@article{Visscher2001,
    author = "Visscher, Lucas and Eliav, Ephraim and Kaldor, Uzi",
    title = "Formulation and implementation of the relativistic Fock-space coupled cluster method for molecules",
    journal = "The Journal of Chemical Physics",
    year = "2001",
    volume = "115",
    number = "21",
    pages = "9720-9726",
    url = "http://scitation.aip.org/content/aip/journal/jcp/115/21/10.1063/1.1415746",
    doi = "10.1063/1.1415746"
}

@article{Visscher2002,
    author = {Visscher, Lucas},
    title = {The Dirac equation in quantum chemistry: Strategies to overcome the current computational problems},
    journal = {Journal of Computational Chemistry},
    volume = {23},
    number = {8},
    publisher = {Wiley Subscription Services, Inc., A Wiley Company},
    issn = {1096-987X},
    url = {http://dx.doi.org/10.1002/jcc.10036},
    doi = {10.1002/jcc.10036},
    pages = {759--766},
    keywords = {Dirac equation, quantum chemistry, relativistic effects},
    year = {2002},
}

@article{Visser1992,
   author = "Visser, O. and Visscher, L. and Aerts, P. J. C. and Nieuwpoort, W. C.",
   title = "Molecular open shell configuration interaction calculations using the Dirac-Coulomb Hamiltonian: The f6-manifold of an embedded EuO6(9-) cluster",
   journal = "The Journal of Chemical Physics",
   year = "1992",
   volume = "96",
   number = "4", 
   pages = "2910-2919",
   url = "http://scitation.aip.org/content/aip/journal/jcp/96/4/10.1063/1.461987",
   doi = "http://dx.doi.org/10.1063/1.461987" 
}


@article{Vosko1980,
    author = {Vosko, S. H. and Wilk, L. and Nusair, M.},
    title = {Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis},
    journal = {Canadian Journal of Physics},
    volume = {58},
    number = {8},
    pages = {1200-1211},
    year = {1980},
    doi = {10.1139/p80-159},
    url = {http://dx.doi.org/10.1139/p80-159},
    eprint = {http://dx.doi.org/10.1139/p80-159}
}

@article{Wheeler2009,
    author = {Wheeler, Steven E. and Houk, K. N.},
    title = {Through-Space Effects of Substituents Dominate Molecular Electrostatic Potentials of Substituted Arenes},
    journal = {Journal of Chemical Theory and Computation},
    volume = {5},
    number = {9},
    pages = {2301-2312},
    year = {2009},
    doi = {10.1021/ct900344g},
    url = {http://dx.doi.org/10.1021/ct900344g},
    eprint = {http://dx.doi.org/10.1021/ct900344g}
}

@article{Yanai_CPL2004,
    title = "A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)",
    journal = "Chemical Physics Letters",
    volume = "393",
    number = "1-3",
    pages = "51 - 57",
    year = "2004",
    issn = "0009-2614",
    doi = "10.1016/j.cplett.2004.06.011",
    url = "http://www.sciencedirect.com/science/article/pii/S0009261404008620",
    author = "Takeshi Yanai and David P Tew and Nicholas C Handy"
}