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features [2019/12/12 21:50] – tsauefeatures [2021/02/09 00:45] – agustin_aucar
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   * 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 .   * 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.   * 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]]+       * 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"]]        * 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]]        * Tutorial: [[http://www.diracprogram.org/doc/release-19/tutorials/spinrot/tutorial.html|Nuclear spin-rotation constants]]
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   * Upgrade to python3   * Upgrade to python3
  
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 ==== 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;
  
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 ==== 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
 +
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 ==== New features in DIRAC16 ==== ==== New features in DIRAC16 ====
features.txt · Last modified: 2024/02/21 16:21 by aspg
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