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=== Program of the tutorials === | === Program of the tutorials === | ||
| − | ==== Tutorial n°1 (Monday p.m) : ==== | + | ==== Tutorial n°1 (Monday p.m) : XMVB program ==== |
* Exercices from The Book ... >PCH< | * Exercices from The Book ... >PCH< | ||
* H2, HF, F2 : VBSCF, different correlation wave functions (BOVB, VBCI,...), computation of weights and "charge-shift" character | * H2, HF, F2 : VBSCF, different correlation wave functions (BOVB, VBCI,...), computation of weights and "charge-shift" character | ||
| Ligne 22 : | Ligne 22 : | ||
==== Tutorial n°2 (Tuesday p.m): XMVB program ==== | ==== Tutorial n°2 (Tuesday p.m): XMVB program ==== | ||
* Exercices from The Book ... >PCH< | * Exercices from The Book ... >PCH< | ||
| − | * O2 paradigm | + | * O2 paradigm : compute singlet - triplet gap |
| − | |||
* Formamide mesomery | * Formamide mesomery | ||
* Pseudo states ? | * Pseudo states ? | ||
| − | ==== Tutorial n°3 (Wednesday p.m): BLW & HuLiS software programs ==== | + | ==== Tutorial n°3 (Wednesday p.m): BLW & HuLiS software programs State Correlation diagrams ==== |
* Formamide mesomery | * Formamide mesomery | ||
* Butadiene mesomery | * Butadiene mesomery | ||
| − | * Hyper conjugaison | + | * Allyl radical and cation : mesomery |
| + | * Hyper conjugaison in ? | ||
==== Tutorial n°4 (Friday p.m): XMVB program ==== | ==== Tutorial n°4 (Friday p.m): XMVB program ==== | ||
| − | * VB & CASSCF | + | * VB & CASSCF .... |
* Computation of H3 barrier (BOVB and VBCI) | * Computation of H3 barrier (BOVB and VBCI) | ||
* CH2=C(CH2)2 radical : check semi-quantitative results from tutorial 1 | * 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 | * 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 |
Version du 30 mars 2012 à 07:42
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<
- H2, HF, F2 : VBSCF, different correlation wave functions (BOVB, VBCI,...), computation of weights and "charge-shift" character
- CH2=C(CH2)2 radical and cation : what is its ground state ? Excitation energy, gap ?
(on peut ca?)
Tutorial n°2 (Tuesday p.m): XMVB program
- Exercices from The Book ... >PCH<
- O2 paradigm : compute singlet - triplet gap
- Formamide mesomery
- Pseudo states ?
Tutorial n°3 (Wednesday p.m): BLW & HuLiS software programs State Correlation diagrams
- Formamide mesomery
- Butadiene mesomery
- Allyl radical and cation : mesomery
- 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