features
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features [2019/03/25 14:25] – tsaue | features [2019/12/12 15:07] – 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 ==== | ||
features.txt · Last modified: 2024/02/21 16:21 by aspg