VB workshop tutorials program

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Instructors

  • Benoît Braida
  • Xun Chen
  • David Danovich
  • Stéphane Humbel (coordinator)
  • Mathieu Linares
  • Yirong Mo
  • Avital Shurki
  • Jinshuai Song
  • Peifeng Su
  • Wei Wu
  • Fuming Ying

Usefull programs

[| MacMolPlt] will be installed on the cluster. It shall be used to build graphically Gamess input.

xmpg can help to convert Gamess output to XMVB files (.bfi, .xmi, .bro) (and XMVB file to Gamess files for orbitals) [not updated to xmvb2]

Program of the tutorials (PROPOSAL)

Here are Sason remarks

They are accessible from your tutorials

Tutorial n°1 : Basics of VB theory and XMVB program

Tutorial n°2 : VB applications on PI systems

Tutorial n°3 : State correlation diagrams and photochemistry

Tutorial n°4 : BLW method & HuLiS program

Advanced Tutorial (optional) : Advanced exercices on VB theory and XMVB program

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