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 (W. Wu's Group + PC Hiberty )

Tutorial n°2 : VB applications on PI systems (A. Shurki + D. Danovitch)

Tutorial n°3 : State correlation diagrams and photochemistry ( W. Wu's + S. Shaik Group)

Tutorial n°4 : BLW method & HuLiS program (S. Humbel + M. Linares + Y. Mo )

Advanced Tutorial (optional) : Advanced exercices on VB theory and XMVB program (B. Braida + S. Humbel + W. Wu's Group)

Récupérée de « https://wiki.lct.jussieu.fr/workshop/index.php?title=VB_workshop_tutorials_program&oldid=4080 »