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features [2018/12/12 15:05] tsauefeatures [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://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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      * References:      * References:
         M. Pernpointner. //The relativistic polarization propagator for the calculation of electronic excitations in heavy systems.// [[http://dx.doi.org/10.1063/1.4865964|J. Chem. Phys. 140, 084108 (2014)]]         M. Pernpointner. //The relativistic polarization propagator for the calculation of electronic excitations in heavy systems.// [[http://dx.doi.org/10.1063/1.4865964|J. Chem. Phys. 140, 084108 (2014)]]
-       * M. Pernpointner, L. Visscher and A. B. Trofimov. //Four-component Polarization Propagator Calculations of Electron Excitations: Spectroscopic Implications of Spin-Orbit Coupling Effects.// J. Chem. Theory Comput. (2017) submitted.+       * M. Pernpointner, L. Visscher and A. B. Trofimov. //Four-component Polarization Propagator Calculations of Electron Excitations: Spectroscopic Implications of Spin-Orbit Coupling Effects.// [[http://dx.doi.org/10.1021/acs.jctc.7b01056|J. Chem. Theory Comput. 14, 1510 (2017)]].
      * Tutorials:      * Tutorials:
         * [[http://diracprogram.org/doc/release-17/tutorials/polprp/general.html|Computing Electronic Excitations using the Propagator Module POLPRP]]         * [[http://diracprogram.org/doc/release-17/tutorials/polprp/general.html|Computing Electronic Excitations using the Propagator Module POLPRP]]
features.txt · Last modified: 2024/02/21 16:21 by aspg

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