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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 (PROPOSAL) ===
 
 
 
==== Tutorial n°1 (Monday p.m) : XMVB program  ====
 
* Exercices from The Book ...  >PCH< (30')
 
* Work with determinant (det) and with structures with H2
 
- use Atomic AO's, optimized VBSCF compare to HF CASSCF energies, looks at the coefficients.
 
* Pseudo states :  compute |a<html><u>b</u></html>|+|b<html><u>a</u></html>| then only one determinant. Use it to for in situ bond energy [ethylene pi bond energy |a[[b]]| vs ground state( 4 determinants) ]
 
* FH (2 structures), F2 : VBSCF, different correlation wave functions (BOVB, VBCI,...), computation of weights and "charge-shift" character, also compare (compute?) CASSCF wave functions.
 
 
 
==== Tutorial n°2  (Tuesday p.m): VB applications  ====
 
* Exercices from The Book ...  >PCH< (30')
 
* Benzen pi system  dissymmetrization (2 geometries ; 2 computations on each )
 
* Benzen in GVB(6,6)
 
(trash * O2 paradigm : compute singlet - triplet gap)
 
 
 
==== Tutorial n°3 (Wednesday p.m): VB vs Lewis structures BLW & HuLiS ====
 
* Formamide VB & Lewis ; thioformamide, (Calcul et Comparaison Energie de resonance) Avec BLW DFT sur les fragmen,tation
 
* Butadiene VB & Lewis
 
* Allyl radical and cation : MO, VB & Lewis ; ground state ? Excitation energy, gap ?? (SH : je laisse; c'est corrects?)
 
* Hyper conjugaison in ... ?
 
 
 
==== Tutorial n°4 (Friday p.m):  State correlation diagrams ====
 
* VB & CASSCF ....
 
* Computation of H3 barrier (BOVB and VBCI)
 
* Selected 1,3 dipoles (see with Philippe) : computation of 3-structure D-BOVB wave function, and of the biradical gap, correlation gap vs. barriers
 
* State correlation Diagrams : SN2, H bonds
 

Dernière version du 13 juillet 2012 à 15:50

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