Différences entre les versions de « VB workshop tutorials program »
Aller à la navigation
Aller à la recherche
| Ligne 18 : | Ligne 18 : | ||
* Work with determinant (det) and with structures with H2 | * Work with determinant (det) and with structures with H2 | ||
- 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 | + | * 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<html><u>b</u></html>| 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. | * FH (2 structures), F2 : VBSCF, different correlation wave functions (BOVB, VBCI,...), computation of weights and "charge-shift" character, also compare (compute?) CASSCF wave functions. | ||
Version du 6 avril 2012 à 14:35
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 BDO (Lewis structures) BLW & HuLiS
- Formamide VB & Lewis ; thioformamide, (Calcul et Comparaison Energie de resonance) Avec BLW DFT sur les fragmentations.
- 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 ....
- 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 : H3C. - H. - .CH3 (.... H bonds ???) other stuff.