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Authors

Trond Saue
http://dirac.ups-tlse.fr/saue
ORCID: 0000-0001-6407-0305
general structure, closed-shell Hartree-Fock, density functional theory module, quaternion symmetry scheme, wave function analysis (mulliken/projection/visualization), expectation values, linear response module


Lucas Visscher
https://research.vu.nl/en/persons/l-visscher
ORCID: 0000-0002-7748-6243
general structure, relativistic coupled cluster methods, direct CI module, spinfree Dirac equation, index transformation routines, interfaces,


Hans Jørgen Aagaard Jensen
http://www.sdu.dk/staff/hjj.aspx
ORCID: 0000-0002-8743-7381
general structure, quaternion symmetry scheme, linear response module, quadratic response module, open-shell Hartree-Fock, Kramers-restricted MCSCF, 4c ESR, parallellization of CI, London orbitals NMR, two-step X2C (BSSinf, DKHinf), administrator


Radovan Bast
https://bast.fr
ORCID: 0000-0002-7658-1847
SDFT linear and quadratic response, higher order response properties, visualization, PV NMR properties, XC evaluation, CMake framework, testing, dashboard, website


Andre Severo Pereira Gomes
https://pro.univ-lille.fr/andre-severo-pereira-gomes
ORCID: 0000-0002-5437-2251

Frozen-density embedding (FDE) module (DFT-in-DFT and WFT-in-DFT embedding), FDE contributions to molecular properties (electric, magnetic), equation of motion coupled cluster (EOMCC)

Contributors

Ignacio A. Aucar
https://imit.conicet.gov.ar/en_aucar-i-agustin/?lan=en
ORCID: 0000-0003-3501-0957
Nuclear spin-rotation constants, molecular rotational g-tensors


Vebjørn Bakken
parallelization of direct MP2 module, symmetry recognition and geometry optimization (from Dalton)


Jan Brandejs
ORCID: 0000-0002-2107-3095
ExaCorr Development: Automatically generated relativistic coupled cluster


Chima Chibueze
ORCID: 0009-0008-3007-4808
Relativistic coupled cluster, ExaCorr Development : open-shell systems


Sebastien Dubillard
Pipek-Mezey localization of orbitals


Kenneth G. Dyall
ORCID: 0000-0002-5682-3132
basis sets


Ulf Ekström
http://admol.org/uekstrom
STEX, plumbing


Ephraim Eliav
ORCID: 0000-0002-2656-4934
Fock space Coupled Cluster (FSCC), Intermediate Hamiltonian Fock space coupled cluster (IH-FSCC)


Thomas Enevoldsen
NMR property module, London orbitals


Elke Fasshauer
ORCID: https://orcid.org/0000-0001-8187-6052
FanoADC, testing


Timo Fleig
http://dirac.ups-tlse.fr/fleig/
ORCID: 0000-0001-6002-2920
Large-scale Configuration Interaction codes (LUCITA, LUCIAREL in KR-MCSCF and KR-CI), atomic and molecular hyperfine interactions, P,T-violating properties in KR-CI


Olav Fossgaard
density functional theory module


Loïc Halbert
ORCID: 0000-0003-4257-6086
Equation of motion coupled cluster (EOMCC), core properties


Erik Donovan Hedegård
ORCID: 0000-0002-3868-1206
http://www.teokem.lu.se/people/postdocs/hedegaard/
polarizable embedding


Trygve Helgaker
ORCID: 0000-0002-5032-8392
integral code, density functional theory module


Johan Henriksson
DFT quadratic response, two-photon absorption


Martin van Horn
ORCID: https://orcid.org/0000-0002-6143-0480
Electronic circular dichroism beyond the electric dipole approximation


Miroslav Iliaš
web: http://www.fpv.umb.sk/en/milias/
ORCID: 0000-0002-8038-6489
two-component Hamiltonians, London orbitals, maintenance and bugfixing,


Christoph R. Jacob
http://www.christophjacob.eu
ORCID: 0000-0002-6227-8476
frozen-density embedding and WFT-in-DFT embedding


Stefan Knecht
http://stefanknecht.xyz
ORCID: 0000-0001-9818-2372
general parallel framework, parallel KRMCSCF/KRCI/KRCI property modules, X2C Hamiltonian (regular,local, molecular mean-field), X-AMFI, relativistic DMRG, +Q corrections for KRCI


Stanislav Komorovsky
ORCID: 0000-0002-5317-7200
second-order optimization of localization functions


Ossama Kullie
ORCID: 0000-0003-3931-7235
range-separated MP2


Jon K. Laerdahl
ORCID: 0000-0002-0826-9464 direct MP2 module


Christoffer V. Larsen
MP2 first order properties


Yoon Sup Lee
relativistic effective core potentials


Nanna Holmgaard List
ORCID: 0000-0002-0246-3995
Linear absorption beyond the electric-dipole approximation


Huliyar Nataraj
MRCC interface


Malaya Kumar Nayak
ORCID: 0000-0003-3628-0609
General one-electron property modules for expectation values over RAS-CI and KR-CI wave-functions. Specific modules for Magnetic hyperfine structure, Ne-SPS interaction constant, and Nuclear Magnetic-Quadrupole Moment interaction as expectation values over KR-CI wave-fuction.


Patrick Norman
ORCID: 0000-0002-1191-4954
DFT quadratic response, two-photon absorption


Gosia Olejniczak
https://gosiao.github.io/
ORCID: 0000-0002-8370-9570
DFT magnetic properties, frozen density embedding


Jeppe Olsen
large scale Configuration Interaction and density matrix modules (LUCITA, LUCIAREL)


Jógvan Magnus Haugaard Olsen
https://orbit.dtu.dk/en/persons/j%C3%B3gvan-magnus-haugaard-olsen
ORCID: 0000-0001-7487-944X
polarizable embedding


Anastasios Papadopoulos
ORCID: 0000-0001-7156-1874
ExaCorr module: (Λ)CCSD equations, ReSpect interface


Young Choon Park
relativistic effective core potentials


Jesper K. Pedersen
modified bare-nucleus start guess


Markus Pernpointner
http://www.pci.uni-heidelberg.de/tc/usr/markus/
Relativistic one- and two-particle propagator in the Algebraic Diagrammatic Construction (RELADC module), Parallelization of the four-component coupled cluster code RELCCSD,


Roberto Di Remigio Eikås
ORCID: 0000-0002-5452-9239
Polarizable Continuum Model (PCM) for solvent effects, electrostatic potential


Michal Repisky
ORCID: 0000-0003-0776-4137
integral library InteRest, X-AMFI X2C Hamiltonian, ReSpect interface


Kenneth Ruud
ORCID: 0000-0003-1006-8482
integral code, in particular for magnetic properties (from Dalton)


Pawel Salek
density functional theory module


Bernd Schimmelpfennig
atomic mean-field integrals (AMFI)


Bruno Senjean
https://orcid.org/0000-0003-1706-015X
OpenFermion interface


Avijit Shee
https://orcid.org/0000-0001-5042-3843
General tensor contraction infrastucture in RELCCSD, CC expectation values


Jetze Sikkema
xyz input module, molecular mean-field


Ayaki Sunaga
https://researchmap.jp/asunaga/?lang=en
ORCID: 0000-0002-3802-680X
atomic supersymmetry


Andreas J. Thorvaldsen
matrix multipy routines, open-ended response


Jørn Thyssen
molecular gradient, open shell Hartree-Fock, original set-up of web pages and administration systems, Kramers-restricted MCSCF module


Joost van Stralen
MP2 first order properties


Marta L. Vidal
https://www.dtu.dk/service/telefonbog/person?id=129401&tab=2&qt=dtupublicationquery
ORCID: 0000-0003-0653-2078
Equation of motion coupled cluster (EOMCC), core properties


Sebastien Villaume
ORCID: 0000-0002-3041-076X
linear response at imaginary frequencies


Olivier Visser
Configuration Interaction module (written for MOLFDIR)


Lasse Kragh Sørensen
ORCID: 0000-0002-1931-1867
general order coupled cluster


Toke Winther
definition of 4-component property types


Shigeyoshi Yamamoto
ORCID: 0000-0003-3780-534X
permanent and transition dipole moments module linked to COSCI/GOSCI


Johann V. Pototschnig
ORCID: 0000-0002-9982-0556
Relativistic coupled cluster, ExaCorr Development


Xiang Yuan
ORCID: 0000-0001-8928-9872
Relativistic coupled cluster, ExaCorr Development : MP2 frozen natural orbitals; Equation-of-motion energy, coupled cluster response: linear and quadratic (damped) response properties, two-photon absorption

authors.txt · Last modified: 2024/04/25 09:32 by elke

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