features
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features [2018/12/12 15:05] – tsaue | features [2019/12/12 21:50] – tsaue | ||
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+ | ==== New features in DIRAC19 ==== | ||
+ | |||
+ | * EOMCC - core excitation and ionization energies via core-valence separation using projectors in RELCC (Avijit Shee, Andre Gomes, Marta Lopez Vidal) | ||
+ | * Reference: coming soon | ||
+ | * Manual: see keywords under [[http:// | ||
+ | * Python interface of DIRAC with [[https:// | ||
+ | * Nuclear Spin-Rotation tensors. Contributors: | ||
+ | * Reference: I. A. Aucar, S. S. Gómez, M. C. Ruiz de Azúa, and C. G. Giribet // | ||
+ | * Manual: [[http:// | ||
+ | * Tutorial: [[http:// | ||
+ | * Nuclear Magnetic-Quadrupole-Moment interaction constant in KRCI (Malaya K. Nayak) | ||
+ | * Reference: T. Fleig, M. K. Nayak and M. G. Kozlov //TaN, a molecular system for probing P, | ||
+ | |||
+ | == Improvements == | ||
+ | |||
+ | * 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) | ||
+ | |||
+ | == Bugfixes == | ||
+ | * DFT magnetizatibilities with LAOS and symmetry (Gosia Oejniczak and Trond Saue) | ||
+ | * Resolved runtime issues in KRCI property modules (Malaya K. Nayak) | ||
+ | |||
+ | == Change of defaults == | ||
+ | |||
+ | * Upgrade to python3 | ||
+ | |||
+ | |||
==== New features in DIRAC18 ==== | ==== New features in DIRAC18 ==== | ||
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* References: | * References: | ||
| | ||
- | * M. Pernpointner, | + | * M. Pernpointner, |
* Tutorials: | * Tutorials: | ||
* [[http:// | * [[http:// |
features.txt · Last modified: 2024/02/21 16:21 by aspg