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=== Instructors ===
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#REDIRECT[[VB_tutorial]]
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* Benoît Braida
 
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* Zhenhua Chen
 
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* Xun Chen
 
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* David Danovich
 
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* '''Stéphane Humbel (coordinator)'''
 
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* Mathieu Linares
 
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* Yirong Mo
 
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* Avital Shurki
 
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* Peifeng Su
 
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* Wei Wu
 
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* Fuming Ying
 
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=== Program of the tutorials (PROPOSAL) ===
 
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==== Tutorial n°1 (Monday p.m) : XMVB program  ====
 
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* Exercices from The Book ...  >PCH< (30')
 
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* Work with determinant (det) and with structures with H2
 
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- use Atomic AO's, optimized VBSCF compare to HF CASSCF energies, looks at the coefficients.
 
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* Pseudo states (Quasi Classic) :  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 evaluation [ethylene pi bond energy |a<html><u>b</u></html>| vs ground state( 4 determinants) ]
 
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* FH (2 structures), F2 : VBSCF, different correlation wave functions (BOVB, VBCI,...), computation of weights and "charge-shift" character, also compare to CASSCF wave functions in the same basis set (probably to provide in order to avoid to spend time there).
 
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==== Tutorial n°2  (Tuesday p.m): VB applications  ====
 
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* Exercices from The Book ...  >PCH< (30')
 
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* Benzen pi system  dissymetrization (2 geometries (D6h and D3h); 2 computations on each (spin alternant 1 determinant (pseudo state) + 2 determinants )
 
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* Benzen in GVB(6,6)
 
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* VB & CASSCF ....
 
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* H2O lone pairs : compute H2O+ states ( 2 configurations mixing)
 
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(trash: * O2 paradigm : compute singlet - triplet gap : too hard)
 
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==== Tutorial n°3 (Wednesday p.m): VB vs BDO (Lewis structures) BLW & HuLiS ====
 
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* Formamid VB & BDO : Evaluate in situ Resonance energy (at a fixed planar geometry) : VB (2 confs, effect of adding the third (+)N. .C :O(-) ), B. Distorded Orb. (1 conf (major Lewis Structure) + effect of adding a second conf)  +  Comparison to thioformamid : same work.
 
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Possibly use DFT correlated BDO with BLW (find examples where that does improve significantly the analysis)
 
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* Butadiene VB & Lewis
 
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* Allyl radical and cation : MO, VB & Lewis (Do these two in VB, BLW and with HuLiS)
 
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* BLW exercice to be proposed by Yirong
 
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* Hyper conjugaison in ... ?
 
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==== Tutorial n°4 (Friday p.m):  State correlation diagrams ====
 
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* Selected 1,3 dipoles (see with Philippe) : computation of 3-structure D-BOVB wave function, and of the biradical gap, correlation gap vs. barriers
 
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* State correlation Diagrams : H3C. - H. - .CH3 (.... H transfer barrier appearing in F H F(-) when the F ... F distance is increased ????) other stuff?
 

Dernière version du 13 juillet 2012 à 15:50

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