Différences entre les versions de « VB workshop tutorials program »
Aller à la navigation
Aller à la recherche
| Ligne 17 : | Ligne 17 : | ||
* Exercices from The Book ... >PCH< (30') | * Exercices from The Book ... >PCH< (30') | ||
* Work with determinant (det) and with structures with H2 | * Work with determinant (det) and with structures with H2 | ||
| − | - use Atomic AO's, optimized VBSCF, | + | - 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. | * HF, F2 : VBSCF, different correlation wave functions (BOVB, VBCI,...), computation of weights and "charge-shift" character, also compute CASSCF wave functions. | ||
Version du 30 mars 2012 à 08:15
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): XMVB program
- Exercices from The Book ... >PCH< (30')
- O2 paradigm : compute singlet - triplet gap
Tutorial n°3 (Wednesday p.m): BLW & HuLiS software programs State Correlation diagrams
- Formamide mesomery & VB
- Butadiene mesomery & VB
- Allyl radical and cation : mesomery & VB what is its ground state ? Excitation energy, gap ??
- Hyper conjugaison in ?
Tutorial n°4 (Friday p.m): XMVB program
- VB & CASSCF ....
- Computation of H3 barrier (BOVB and VBCI)
- CH2=C(CH2)2 radical : check semi-quantitative results from tutorial 1
- 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