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[[Sason remarks]]
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#REDIRECT[[VB_tutorial]]
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[[Philippe remarks]]
 
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=== Instructors ===
 
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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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==== [[VBTutorial1|Tutorial n°1]] (Monday p.m) : XMVB program  (W. Wu's Group + PC Hiberty ) ====
 
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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, look 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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==== [[VBTutorial2|Tutorial n°2]]  (Tuesday p.m): VB applications  (A. Shurki + D. Danovitch) ====
 
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* Exercices from The Book ...  >PCH< (30')
 
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* Allyl cation : VB 3 configuration (3rd configuration has a large weight).
 
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* Benzyl radical with most spin alternant determinants (2 determinants) (p228 of The Book) show spin location. 
 
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* H2O lone pairs : compute H2O+ states (2 configurations mixing)
 
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* R-X bond dissociation to R. .X and R(+) (-)X  for stable ionic dissociation ... via solvent effects?  (is that possible with xiamen ?)
 
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(trash: * O2 paradigm : compute singlet - triplet gap : too hard)
 
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==== [[VBTutorial3|Tutorial n°3]] (Wednesday p.m): VB vs BDO (Lewis structures) BLW & HuLiS (S. Humbel + M. Linares + Y. Mo )====
 
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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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* 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 1 exercice to be proposed by Yirong (Hyperconjugation?)
 
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Possibly use DFT correlated BDO with BLW (find examples where that does improve significantly the analysis)
 
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==== [[VBTutorial4|Tutorial n°4]] (Friday p.m):  State correlation diagrams ( W. Wu's Group) ====
 
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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 in 3 centers systems : H3C. - H. - .CH3 (or 4 electrons .... H transfer barrier appearing in F H F(-) when the F ... F distance is increased (which avoids geometry problems).
 
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* Benzen pi system  dissymetrization (2 geometries (D6h and D3h); on each geometry 2 spin alternant determinants cf p154 on The Book) - Pbm : check how differentiate sigma vs + (sigma + pi) energies.
 

Dernière version du 13 juillet 2012 à 15:50

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