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features [2019/03/25 14:25]
tsaue
features [2020/03/09 00:21] (current)
agustin_aucar
Line 1: Line 1:
 +==== 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://​diracprogram.org/​doc/​release-19/​manual/​wave_function/​relccsd.html#​ccproj|"​*CCPROJ"​]]
 +  * Python interface of DIRAC with [[https://​github.com/​bsenjean/​Openfermion-Dirac|Openfermion]] (Bruno Senjean) to perform relativistic quantum chemistry calculations simulated on a quantum computer .
 +  * Nuclear Spin-Rotation tensors. Contributors:​ I. Agustin Aucar and Trond Saue.
 +       * Reference: I. A. Aucar, S. S. Gómez, M. C. Ruiz de Azúa, and C. G. Giribet //​Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei.//​[[http://​doi.org/​10.1063/​1.4721627|J. Chem. Phys. 136 (2012) 204119]]
 +       * Manual: [[http://​www.diracprogram.org/​doc/​release-19/​manual/​properties.html#​spin-rotation|"​.SPIN-R"​]]
 +       * Tutorial: [[http://​www.diracprogram.org/​doc/​release-19/​tutorials/​spinrot/​tutorial.html|Nuclear spin-rotation constants]]
 +   * 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,​T-violating hadron physics.//​[[http://​dx.doi.org/​10.1103/​PhysRevA.93.012505|Phys. Rev. A 93 (2016) 012505]]
 +
 +== Improvements ==
 +
 +  * Improved root tracking ​ for EOM-CC (Luuk)
 +  * 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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   * //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 ====
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      * 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.1553520350.txt.gz · Last modified: 2019/03/25 14:25 by tsaue