Différences entre les versions de « VB workshop tutorials program »
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| Ligne 24 : | Ligne 24 : | ||
* O2 paradigm | * O2 paradigm | ||
* CH4 equivalent bonds | * CH4 equivalent bonds | ||
| + | * 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 ==== | ||
| − | + | * Formamide mesomery | |
| + | * Butadiene mesomery | ||
| + | * Hyper conjugaison | ||
==== Tutorial n°4 (Friday p.m): XMVB program ==== | ==== Tutorial n°4 (Friday p.m): XMVB program ==== | ||
Version du 30 mars 2012 à 07:29
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) :
- 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
- CH4 equivalent bonds
- Formamide mesomery
- Pseudo states ?
Tutorial n°3 (Wednesday p.m): BLW & HuLiS software programs
- Formamide mesomery
- Butadiene mesomery
- Hyper conjugaison
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
- One or two exercices on a VB diagram (which one(s) ?)