features
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| Both sides previous revisionPrevious revision | Next revisionBoth sides next revision | ||
| features [2017/12/12 12:38] – tsaue | features [2017/12/12 12:38] – tsaue | ||
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| * POLPRP module + Davidson diagonalizer now parallel (Markus) | * POLPRP module + Davidson diagonalizer now parallel (Markus) | ||
| - | ==== Corrections | + | == 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 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). | ||
| Line 48: | Line 48: | ||
| * Fixed compilation of XCFun on Mac OS X High Sierra. | * Fixed compilation of XCFun on Mac OS X High Sierra. | ||
| - | ==== Change of defaults | + | == Change of defaults == |
| * Change of final (open shell) orbital energies + SCF cycle modification (HJ+Trond) | * Change of final (open shell) orbital energies + SCF cycle modification (HJ+Trond) | ||
| Line 54: | Line 54: | ||
| - | ==== Basis set news ==== | + | == 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. | * 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. | * 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. | ||
features.txt · Last modified: 2024/02/21 16:21 by aspg