features
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| Both sides previous revisionPrevious revisionNext revision | Previous revisionNext revisionBoth sides next revision | ||
| features [2019/12/12 15:07] – tsaue | features [2020/03/09 00:21] – agustin_aucar | ||
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| * Reference: T. Fleig, M. K. Nayak and M. G. Kozlov //TaN, a molecular system for probing P, | * Reference: T. Fleig, M. K. Nayak and M. G. Kozlov //TaN, a molecular system for probing P, | ||
| - | === Improvements | + | == Improvements == |
| * Improved root tracking | * Improved root tracking | ||
| * Use Kramers conjugation on doubly degenerate CI vectors in GASCIP code (cuts time for CI in half for ESR doublets) (Hans Jørgen) | * Use Kramers conjugation on doubly degenerate CI vectors in GASCIP code (cuts time for CI in half for ESR doublets) (Hans Jørgen) | ||
| - | ==== Bugfixes | + | == Bugfixes == |
| * DFT magnetizatibilities with LAOS and symmetry (Gosia Oejniczak and Trond Saue) | * DFT magnetizatibilities with LAOS and symmetry (Gosia Oejniczak and Trond Saue) | ||
| * Resolved runtime issues in KRCI property modules (Malaya K. Nayak) | * Resolved runtime issues in KRCI property modules (Malaya K. Nayak) | ||
| - | ==== Change of defaults | + | == Change of defaults == |
| * Upgrade to python3 | * Upgrade to python3 | ||
| - | + | ---- | |
| ==== New features in DIRAC18 ==== | ==== New features in DIRAC18 ==== | ||
| Line 60: | Line 61: | ||
| * //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; | * //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; | ||
| + | ---- | ||
| ==== New features in DIRAC17 ==== | ==== New features in DIRAC17 ==== | ||
| Line 125: | Line 127: | ||
| * added many Frank Jensen “pc” type basis sets | * added many Frank Jensen “pc” type basis sets | ||
| * added Turbomole “def2” type basis sets | * added Turbomole “def2” type basis sets | ||
| + | |||
| + | ---- | ||
| ==== New features in DIRAC16 ==== | ==== New features in DIRAC16 ==== | ||
features.txt · Last modified: 2024/02/21 16:21 by aspg