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features [2019/12/12 21:50] tsauefeatures [2020/03/09 00:21] agustin_aucar
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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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