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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 :  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  dissymmetrization (2 geometries ; 2 computations on each )
 
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* Benzen in GVB(6,6)
 
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(trash: * O2 paradigm : compute singlet - triplet gap)
 
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==== Tutorial n°3 (Wednesday p.m): VB vs BDO (Lewis structures) BLW & HuLiS ====
 
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* Formamid VB & Lewis : 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)  +  Compairison to thioformamid same work.
 
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Possibly use DFT correlated BDO with BLW (doe that improve anything?).
 
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* Butadiene VB & Lewis
 
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* Allyl radical and cation : MO, VB & Lewis ; ground state ? Excitation energy, gap ?? (SH : je laisse; c'est corrects?)
 
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* Hyper conjugaison in ... ?
 
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==== Tutorial n°4 (Friday p.m):  State correlation diagrams ====
 
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* VB & CASSCF ....
 
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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 bonds ???) other stuff.
 

Dernière version du 13 juillet 2012 à 15:50

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