features
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features [2015/12/16 16:01] – tsaue | features [2017/12/12 12:39] – tsaue | ||
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+ | ==== New features in DIRAC17 ==== | ||
+ | |||
+ | * Kramers-restricted Polarization Propagator in the ADC framework for electronic excitations, | ||
+ | * References: | ||
+ | | ||
+ | * M. Pernpointner, | ||
+ | * Tutorials: | ||
+ | * [[http:// | ||
+ | * [[http:// | ||
+ | |||
+ | |||
+ | * 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:// | ||
+ | |||
+ | * New [[http:// | ||
+ | |||
+ | * New and numerically stable procedure for elimination/ | ||
+ | |||
+ | * Support for use of DIRAC in [[https:// | ||
+ | |||
+ | * New easier options for point charges in the .mol file: “LARGE POINTCHARGE” or “LARGE NOBASIS” (the two choices are equivalent), | ||
+ | |||
+ | * Provided memory counter for RelCC calculations, | ||
+ | |||
+ | * 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). | ||
+ | |||
+ | * Restart for RELCCSD. Contributor: | ||
+ | == Performance Improvements == | ||
+ | |||
+ | * Restored integral screening. Contributor: | ||
+ | * POLPRP module + Davidson diagonalizer now parallel. Contributor: | ||
+ | |||
+ | == Corrections == | ||
+ | |||
+ | * 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 == | ||
+ | |||
+ | * Change of final (open shell) orbital energies + SCF cycle modification. Contributors: | ||
+ | * .SKIPEP is now default for KR-MCSCF, new keyword [[http:// | ||
+ | |||
+ | |||
+ | == 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 | ||
+ | |||
+ | ==== New features in DIRAC16 ==== | ||
+ | |||
+ | * RELCCSD expectation values. For more information, | ||
+ | * Improved start potential for SCF: sum of atomic LDA potentials, generated by GRASP. | ||
+ | |||
+ | == Change of defaults == | ||
+ | |||
+ | * Negative denominators (e.g. appearing in core ionized systems) accepted in RELCCSD | ||
+ | * AOFOCK is now default if at least 25 MPI nodes (parallelizes better than SOFOCK). And .AOFOCK documented. | ||
+ | |||
+ | == Corrections == | ||
+ | * Error corrections and updates in isotope properties for the following atoms: | ||
+ | * Br isotope 2: quadrupole moment | ||
+ | * Ag isotope 2: magnetic moment | ||
+ | * In isotope 2: quadrupole moment | ||
+ | * Nd magnetic moments of isotopes 4 and 5 were interchanged: | ||
+ | * Gd: quadrupole moments of isotopes 4 and 5 updated: 1.36 -> 1.35 and 1.30 -> 1.27 | ||
+ | * Ho isotope 1: quadrupole moment updated 3.49 -> 3.58 | ||
+ | * Lu isotope 2: quadrupole moment updtaed 4.92 -> 4.97 | ||
+ | * Hf isotope 1: mass was real*4, not real*8, thus 7 digits instead of 179.9465457D0 (i.e. approx 179.9465) | ||
+ | * Ta isotope 1: quadrupole moment added 0.00 -> 3, | ||
+ | * Tl isotope 1: nuclear moment 1.63831461D0 -> 1.63821461D0 (typo, error 1.d-4) | ||
+ | * Pb isotope 3: nuclear moment 0.582583D0 -> 0.592583D0 (typo, error 1.d-2) | ||
+ | * Po isotope 1: nuclear moment added: 0.000 -> 0.688 | ||
+ | * For other bug fixes compared to DIRAC15 we refer to CHANGELOG.rst in the main directory of the Dirac distribution. | ||
+ | |||
+ | ---- | ||
+ | |||
==== New features in DIRAC15 ==== | ==== New features in DIRAC15 ==== | ||
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== Improved compilation and testing == | == Improved compilation and testing == | ||
* Configuration framework uses [Autocmake](http:// | * Configuration framework uses [Autocmake](http:// | ||
- | * ==== New features in DIRAC14 ==== | + | |
+ | ---- | ||
+ | |||
+ | ==== New features in DIRAC14 ==== | ||
* Intrinsic Atomic Orbitals (IAOs), as [[http:// | * Intrinsic Atomic Orbitals (IAOs), as [[http:// | ||
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* [[http:// | * [[http:// | ||
* [[http:// | * [[http:// | ||
+ | |||
+ | ---- | ||
==== New features in DIRAC13 ==== | ==== New features in DIRAC13 ==== |
features.txt · Last modified: 2024/02/21 16:21 by aspg