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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] | * 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] | ||
| − | ==== Tutorial n°2 (Tuesday p.m): | + | ==== Tutorial n°2 (Tuesday p.m): VB applications ==== |
* Exercices from The Book ... >PCH< (30') | * Exercices from The Book ... >PCH< (30') | ||
* O2 paradigm : compute singlet - triplet gap | * O2 paradigm : compute singlet - triplet gap | ||
| − | ==== Tutorial n°3 (Wednesday p.m): BLW & HuLiS | + | ==== Tutorial n°3 (Wednesday p.m): VB vs Lewis structures BLW & HuLiS ==== |
| − | * Formamide | + | * Formamide VB & Lewis |
| − | * Butadiene | + | * Butadiene VB & Lewis |
| − | * Allyl radical and cation : | + | * Allyl radical and cation : MO, VB & Lewis ; ground state ? Excitation energy, gap ?? (SH : je laisse; c'est corrects?) |
| − | * Hyper conjugaison in ? | + | * Hyper conjugaison in ... ? |
| − | ==== Tutorial n°4 (Friday p.m): | + | ==== Tutorial n°4 (Friday p.m): State correlation diagrams ==== |
* VB & CASSCF .... | * VB & CASSCF .... | ||
* Computation of H3 barrier (BOVB and VBCI) | * 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 | * 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 | * State correlation Diagrams : SN2, H bonds | ||
Version du 30 mars 2012 à 08:25
Instructors
- 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
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.
- HF, F2 : VBSCF, different correlation wave functions (BOVB, VBCI,...), computation of weights and "charge-shift" character, also compute CASSCF wave functions.
- Pseudo states : compute |ab|+|ba| then only one determinant. Use it to analyze allyl cation 3 conf large participation. [or any other case]
Tutorial n°2 (Tuesday p.m): VB applications
- Exercices from The Book ... >PCH< (30')
- O2 paradigm : compute singlet - triplet gap
Tutorial n°3 (Wednesday p.m): VB vs Lewis structures BLW & HuLiS
- Formamide VB & Lewis
- 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