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=== Instructors ===
+
#REDIRECT[[VB_tutorial]]
* Benoît Braida
 
* Zhenhua Chen
 
* Xun Chen
 
* David Danovich
 
* '''Stéphane Humbel (coordinator)'''
 
* Mathieu Linares
 
* Yirong Mo
 
* Avital Shurki
 
* Peifeng Su
 
* Wei Wu
 
* Fuming Ying
 
 
 
=== Program of the tutorials ===
 
 
 
==== Tutorial n°1 (Monday p.m) :  ====
 
* Exercices from The Book ...  >PCH<
 
* H2, HF, F2 : VBSCF, different correlation wave functions (BOVB, VBCI,...), computation of weights and "charge-shift" character
 
* CH2=C(CH2)2 radical and cation : what is its ground state ? Excitation energy, gap ?
 
(on peut ca?)
 
 
 
==== Tutorial n°2  (Tuesday p.m): XMVB program  ====
 
* Exercices from The Book ...  >PCH<
 
* O2 paradigm
 
* CH4 equivalent bonds
 
* Pseudo states ?
 
 
 
==== Tutorial n°3 (Wednesday p.m): BLW & HuLiS software programs ====
 
 
 
 
 
==== Tutorial n°4 (Friday p.m):  XMVB program ====
 
* VB & CASSCF
 
* Computation of H3 barrier (BOVB and VBCI)
 
* CH2=C(CH2)2 radical : check semi-quantitative results from tutorial 1
 
* Selected 1,3 dipoles (see with Philippe) : computation of 3-structure D-BOVB wave function, and of the biradical gap, correlation gap vs. barriers
 
* One or two exercices on a VB diagram (which one(s) ?)
 

Dernière version du 13 juillet 2012 à 15:50

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