features
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| features [2016/12/12 19:55] – hjaaj | features [2018/12/12 15:05] – tsaue | ||
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| + | ==== New features in DIRAC18 ==== | ||
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| + | * DFT magnetizabilities. Contributors: | ||
| + | * Limitations: | ||
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| + | * Enhancements to the frozen density embedding (FDE) functionality | ||
| + | * FDE contributions to magnetic properties (NMR shieldings, indirect spin-spin coupling constants, magnetizabilities), | ||
| + | * References: | ||
| + | | ||
| + | * Tutorials: | ||
| + | * [[http:// | ||
| + | * FDE interaction energies with CCSD, MP2 and mean-field densities. Contributors: | ||
| + | * Equation of motion coupled cluster | ||
| + | * Energies for electronic excitations (EE), electron attachment (EA) and electron detachment (IP), see [[http:// | ||
| + | * References: | ||
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| + | == Improvements == | ||
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| + | * Polarized embedding can be done with xyz-files. Contributor: | ||
| + | * Improved quaternion diagonalization Contributor: | ||
| + | * Improvements in the visualization module (**VISUAL) Contributors: | ||
| + | * the possibility to calculate the NMR shielding tensor in a selected point in space, see [[http:// | ||
| + | * the possibility to visualize various densities on an imported 3D grid, see [[http:// | ||
| + | * the possibility to calculate magnetic properties densities using the imported magnetically-induced current density, see [[http:// | ||
| + | * the possibility to scale densities by Cartesian products x< | ||
| + | * the possibility to generate and visualize radial distributions, | ||
| + | |||
| + | == Change of defaults == | ||
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| + | * //New convergence criterium for CC amplitude equation:// The convergence criterium for the amplitude equations that determine the CC energy has been revised and made consistent with the criterium used in the lambda equations used for molecular properties. In both cases we now take the norm of the differences between amplitudes of subsequent iterations. In practice this typically means the program will use a few iterations less. For normal calculations this is of no consequence as the default is still to converge very tightly, but if extremely high precision is required one may need to check the achieved convergence. | ||
| + | * //Change in the reorthonormalization terms in the calculation of magnetic properties with London atomic orbitals//: the reorthonormalization and response contributions involve the same orbital pairs, for instance if all rotations between occupied and virtual orbitals are present in response equations, the reorthonormalization terms are also constructed from all orbital blocks; the keywords .DOEPRN and .NOEPRN under *NMR are depreciated; | ||
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| + | ==== New features in DIRAC17 ==== | ||
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| + | * Kramers-restricted Polarization Propagator in the ADC framework for electronic excitations, | ||
| + | * References: | ||
| + | | ||
| + | * M. Pernpointner, | ||
| + | * Tutorials: | ||
| + | * [[http:// | ||
| + | * [[http:// | ||
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| + | * New expectation values in the KRCI module: | ||
| + | * [[http:// | ||
| + | * Reference: T. Fleig and M. K. Nayak. //Electron electric dipole moment and hyperfine interaction constants for ThO//. [[http:// | ||
| + | * [[http:// | ||
| + | * Reference: see T. Fleig and M. K. Nayak. //Electron electric-dipole-moment interaction constant for HfF< | ||
| + | * [[http:// | ||
| + | * Reference: M. Denis, M. Nørby, H. J. Aa . Jensen, A. S. P. Gomes, M. K. Nayak, S. Knecht, and T. Fleig. // | ||
| + | |||
| + | * Polarizable embedding using [[https:// | ||
| + | * Reference: E. D. Hedegård, R. Bast, J. Kongsted, J. M. H. Olsen, and H. J. Aa. Jensen. // | ||
| + | * Tutorials: | ||
| + | * [[http:// | ||
| + | * [[http:// | ||
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| + | * New [[http:// | ||
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| + | * New and numerically stable procedure for elimination/ | ||
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| + | * Support for use of DIRAC in [[https:// | ||
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| + | * New easier options for point charges in the .mol file: “LARGE POINTCHARGE” or “LARGE NOBASIS” (the two choices are equivalent), | ||
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| + | * Provided memory counter for RelCC calculations, | ||
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| + | * Write out effective Hamiltonian in Fock space coupled cluster to a file for post processing. Can be used with external code of Andrei Zaitsevskii (St. Petersburg). | ||
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| + | * Restart for RELCCSD. Contributor: | ||
| + | == Performance Improvements == | ||
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| + | * Restored integral screening. Contributor: | ||
| + | * POLPRP module + Davidson diagonalizer now parallel. Contributor: | ||
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| + | == Corrections == | ||
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| + | * Fixed errors for quaternion symmetries in 2-electron MO integrals used in CI calculations with GASCIP. It is now possible to do CI calculations with GASCIP for C1 symmetry (i.e. no symmetry). | ||
| + | * Fixed error for parallel complex CI or MCSCF with GASCIP | ||
| + | * Fixed compilation of XCFun on Mac OS X High Sierra. | ||
| + | |||
| + | == Change of defaults == | ||
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| + | * Change of final (open shell) orbital energies + SCF cycle modification. Contributors: | ||
| + | * .SKIPEP is now default for KR-MCSCF, new keyword [[http:// | ||
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| + | == Basis set news == | ||
| + | * Added the RPF-4Z and aug-RPF-4Z basis sets for f-elements to the already existing files with sets for s, p and d elements. Deleted the aug-RPF-3Z set as that was not an official set. | ||
| + | * Fixed the p exponents for Na in the dyall 4z basis sets to match the archive. The changes are small so should not significantly affect results. | ||
| + | * Updated basis_dalton/ | ||
| + | * fix of errors in Ahlrichs-pVDZ (several diffuse exponents were a factor 10 too big) | ||
| + | * fix of errors for 2. row atoms in aug-cc-pCV5Z | ||
| + | * added many atoms to aug-cc-PVTZ_J | ||
| + | * added many Frank Jensen “pc” type basis sets | ||
| + | * added Turbomole “def2” type basis sets | ||
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| ==== New features in DIRAC16 ==== | ==== New features in DIRAC16 ==== | ||
features.txt · Last modified: 2024/02/21 16:21 by aspg