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- use Atomic AO's, optimized VBSCF compare to HF CASSCF energies, looks at the coefficients. | - use Atomic AO's, optimized VBSCF compare to HF CASSCF energies, looks at the coefficients. | ||
* 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 [ethylene pi bond energy |a[[b]]| vs ground state( 4 determinants) ] | * 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 [ethylene pi bond energy |a[[b]]| vs ground state( 4 determinants) ] | ||
| − | * | + | * FH (2 structures), F2 : VBSCF, different correlation wave functions (BOVB, VBCI,...), computation of weights and "charge-shift" character, also compare (compute?) CASSCF wave functions. |
| − | |||
==== Tutorial n°2 (Tuesday p.m): VB applications ==== | ==== Tutorial n°2 (Tuesday p.m): VB applications ==== | ||
* Exercices from The Book ... >PCH< (30') | * Exercices from The Book ... >PCH< (30') | ||
| − | * Benzen pi system dissymmetrization (2 geometries ; 2 computations on each) | + | * Benzen pi system dissymmetrization (2 geometries ; 2 computations on each ) |
| + | * Benzen in GVB(6,6) | ||
(trash * O2 paradigm : compute singlet - triplet gap) | (trash * O2 paradigm : compute singlet - triplet gap) | ||
==== Tutorial n°3 (Wednesday p.m): VB vs Lewis structures BLW & HuLiS ==== | ==== Tutorial n°3 (Wednesday p.m): VB vs Lewis structures BLW & HuLiS ==== | ||
| − | * Formamide VB & Lewis | + | * Formamide VB & Lewis ; thioformamide, (Calcul et Comparaison Energie de resonance) Avec BLW DFT sur les fragmen,tation |
* Butadiene VB & Lewis | * Butadiene VB & Lewis | ||
* Allyl radical and cation : MO, VB & Lewis ; ground state ? Excitation energy, gap ?? (SH : je laisse; c'est corrects?) | * Allyl radical and cation : MO, VB & Lewis ; ground state ? Excitation energy, gap ?? (SH : je laisse; c'est corrects?) | ||
Version du 6 avril 2012 à 14:18
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 (PROPOSAL)
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.
- Pseudo states : compute |ab|+|ba| then only one determinant. Use it to for in situ bond energy [ethylene pi bond energy |ab| vs ground state( 4 determinants) ]
- FH (2 structures), F2 : VBSCF, different correlation wave functions (BOVB, VBCI,...), computation of weights and "charge-shift" character, also compare (compute?) CASSCF wave functions.
Tutorial n°2 (Tuesday p.m): VB applications
- Exercices from The Book ... >PCH< (30')
- Benzen pi system dissymmetrization (2 geometries ; 2 computations on each )
- Benzen in GVB(6,6)
(trash * O2 paradigm : compute singlet - triplet gap)
Tutorial n°3 (Wednesday p.m): VB vs Lewis structures BLW & HuLiS
- Formamide VB & Lewis ; thioformamide, (Calcul et Comparaison Energie de resonance) Avec BLW DFT sur les fragmen,tation
- 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