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[[http://www.scl.ameslab.gov/MacMolPlt |  MacMolPlt]] will be installed on the cluster. It shall be used to build graphically Gamess input.
 
[[http://www.scl.ameslab.gov/MacMolPlt |  MacMolPlt]] will be installed on the cluster. It shall be used to build graphically Gamess input.
  
[[xmpo]] can help to convert .orb files to more handy .bro  (back and forth)
+
[[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]
 
 
[[xmpg]] can help to convert Gamess output to XMVB files (.bfi, .xmi, .bro) (and XMVB file to Gamess files for orbitals)
 
 
 
  
 
=== Program of the tutorials (PROPOSAL) ===
 
=== Program of the tutorials (PROPOSAL) ===

Version du 10 juin 2012 à 21:25

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)