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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 ===
 
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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,different BOVB, VBCI and CASSCF
 
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* HF, F2 : VBSCF, different correlation wave functions (BOVB, VBCI,...), computation of weights and "charge-shift" character, also compute CASSCF wave functions.
 
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* CH2=C(CH2)2 radical and cation : what is its ground state ? Excitation energy, gap ??
 
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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 analyze allyl cation 3 conf large participation. [or any other case]
 
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==== Tutorial n°2  (Tuesday p.m): XMVB program  ====
 
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* Exercices from The Book ...  >PCH< (30')
 
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* O2 paradigm : compute singlet - triplet gap
 
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==== Tutorial n°3 (Wednesday p.m): BLW & HuLiS software programs  State Correlation diagrams ====
 
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* Formamide mesomery
 
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* Butadiene mesomery
 
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* Allyl radical and cation : mesomery
 
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* Hyper conjugaison in ?
 
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==== Tutorial n°4 (Friday p.m):  XMVB program ====
 
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* VB & CASSCF ....
 
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* Computation of H3 barrier (BOVB and VBCI)
 
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* CH2=C(CH2)2 radical : check semi-quantitative results from tutorial 1
 
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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 : SN2, H bonds
 

Dernière version du 13 juillet 2012 à 15:50

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