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==== Tutorial n°3 (Wednesday p.m): VB vs BDO (Lewis structures) BLW & HuLiS ==== | ==== Tutorial n°3 (Wednesday p.m): VB vs BDO (Lewis structures) BLW & HuLiS ==== | ||
* Formamid VB & Lewis : Evaluate in situ Resonance energy (at a fixed planar geometry) : VB (2 confs, effect of adding the third (+)N. .C :O(-) ), B. Distorded Orb. (1 conf (major Lewis Structure) + effect of adding a second conf) + Compairison to thioformamid same work. | * Formamid VB & Lewis : Evaluate in situ Resonance energy (at a fixed planar geometry) : VB (2 confs, effect of adding the third (+)N. .C :O(-) ), B. Distorded Orb. (1 conf (major Lewis Structure) + effect of adding a second conf) + Compairison to thioformamid same work. | ||
| − | Possibly use DFT correlated BDO with BLW ( | + | Possibly use DFT correlated BDO with BLW (find examples where that does improve significantly the analysis?) |
* Butadiene VB & Lewis | * Butadiene VB & Lewis | ||
| − | * Allyl radical and cation : MO, VB & Lewis ; ground state ? Excitation energy, gap ?? (SH : | + | * Allyl radical and cation : MO, VB & Lewis ; ground state ? Excitation energy, gap ?? (SH : is that reasonnable?) |
* Hyper conjugaison in ... ? | * Hyper conjugaison in ... ? | ||
| + | * BLW exercice to be proposed by Yirong | ||
==== Tutorial n°4 (Friday p.m): State correlation diagrams ==== | ==== Tutorial n°4 (Friday p.m): State correlation diagrams ==== | ||
* VB & CASSCF .... | * 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 | * 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 | + | * State correlation Diagrams : H3C. - H. - .CH3 (.... H transfer barrier appearing in F H F(-) when the F ... F distance is increased ????) other stuff? |
Version du 13 avril 2012 à 14:46
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 evaluation [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 to CASSCF wave functions in the same basis set (probably to provide in order to avoid to spend time there).
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
- Formamid VB & Lewis : Evaluate in situ Resonance energy (at a fixed planar geometry) : VB (2 confs, effect of adding the third (+)N. .C :O(-) ), B. Distorded Orb. (1 conf (major Lewis Structure) + effect of adding a second conf) + Compairison to thioformamid same work.
Possibly use DFT correlated BDO with BLW (find examples where that does improve significantly the analysis?)
- Butadiene VB & Lewis
- Allyl radical and cation : MO, VB & Lewis ; ground state ? Excitation energy, gap ?? (SH : is that reasonnable?)
- Hyper conjugaison in ... ?
- BLW exercice to be proposed by Yirong
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 transfer barrier appearing in F H F(-) when the F ... F distance is increased ????) other stuff?