User Tools

Site Tools


features

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
features [2019/12/12 21:50]
tsaue
features [2020/03/09 00:21] (current)
agustin_aucar
Line 25: Line 25:
   * Upgrade to python3   * Upgrade to python3
  
- +----  
 ==== New features in DIRAC18 ==== ==== New features in DIRAC18 ====
  
Line 60: Line 61:
   * //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 ====
Line 125: Line 127:
      * 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.txt · Last modified: 2020/03/09 00:21 by agustin_aucar