VB workshop tutorials program

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Révision datée du 25 mai 2012 à 03:00 par Weiwu (discussion | contributions) (→‎Program of the tutorials (PROPOSAL))

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Instructors

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

Usefull programs

[| 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)

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 (A. Shurki + D. Danovitch)

Tutorial n°3 : VB vs BDO (Lewis structures) BLW & HuLiS (S. Humbel + M. Linares + Y. Mo )

Tutorial n°4 : State correlation diagrams ( W. Wu's Group)

Extension Tutorial : Advanced exercices (B. Braida W. Wu's Group)

Récupérée de « https://wiki.lct.jussieu.fr/workshop/index.php?title=VB_workshop_tutorials_program&oldid=3537 »