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=== Program of the tutorials (PROPOSAL) === | === Program of the tutorials (PROPOSAL) === | ||
| − | ==== [[ | + | ==== [[VBTutorial1]] (Monday p.m) : XMVB program (W. Wu's Group + PC Hiberty ) ==== |
* 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 | ||
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* 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). | * 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). | ||
| − | ==== [[ | + | ==== [[VBTutorial2]] (Tuesday p.m): VB applications (A. Shurki + D. Danovitch) ==== |
* Exercices from The Book ... >PCH< (30') | * Exercices from The Book ... >PCH< (30') | ||
* Allyl cation : VB 3 configuration (3rd configuration has a large weight). | * Allyl cation : VB 3 configuration (3rd configuration has a large weight). | ||
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(trash: * O2 paradigm : compute singlet - triplet gap : too hard) | (trash: * O2 paradigm : compute singlet - triplet gap : too hard) | ||
| − | ==== [[ | + | ==== [[VBTutorial3]] (Wednesday p.m): VB vs BDO (Lewis structures) BLW & HuLiS (S. Humbel + M. Linares + Y. Mo )==== |
* Formamid VB & BDO : 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) + Comparison to thioformamid : same work. | * Formamid VB & BDO : 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) + Comparison to thioformamid : same work. | ||
* Butadiene VB & Lewis | * Butadiene VB & Lewis | ||
| Ligne 37 : | Ligne 37 : | ||
Possibly use DFT correlated BDO with BLW (find examples where that does improve significantly the analysis) | Possibly use DFT correlated BDO with BLW (find examples where that does improve significantly the analysis) | ||
| − | ==== [[ | + | ==== [[VBTutorial4]] (Friday p.m): State correlation diagrams ( W. Wu's Group) ==== |
* 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 in 3 centers systems : H3C. - H. - .CH3 (or 4 electrons .... H transfer barrier appearing in F H F(-) when the F ... F distance is increased (which avoids geometry problems). | * State correlation Diagrams in 3 centers systems : H3C. - H. - .CH3 (or 4 electrons .... H transfer barrier appearing in F H F(-) when the F ... F distance is increased (which avoids geometry problems). | ||
* Benzen pi system dissymetrization (2 geometries (D6h and D3h); on each geometry 2 spin alternant determinants cf p154 on The Book) - Pbm : check how differentiate sigma vs + (sigma + pi) energies. | * Benzen pi system dissymetrization (2 geometries (D6h and D3h); on each geometry 2 spin alternant determinants cf p154 on The Book) - Pbm : check how differentiate sigma vs + (sigma + pi) energies. | ||
Version du 19 avril 2012 à 08:52
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)
VBTutorial1 (Monday p.m) : XMVB program (W. Wu's Group + PC Hiberty )
- 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, look at the coefficients.
- Pseudo states (Quasi Classic) : 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).
VBTutorial2 (Tuesday p.m): VB applications (A. Shurki + D. Danovitch)
- Exercices from The Book ... >PCH< (30')
- Allyl cation : VB 3 configuration (3rd configuration has a large weight).
- Benzyl radical with most spin alternant determinants (2 determinants) (p228 of The Book) show spin location.
- H2O lone pairs : compute H2O+ states (2 configurations mixing)
- R-X bond dissociation to R. .X and R(+) (-)X for stable ionic dissociation ... via solvent effects? (is that possible with xiamen ?)
(trash: * O2 paradigm : compute singlet - triplet gap : too hard)
VBTutorial3 (Wednesday p.m): VB vs BDO (Lewis structures) BLW & HuLiS (S. Humbel + M. Linares + Y. Mo )
- Formamid VB & BDO : 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) + Comparison to thioformamid : same work.
- Butadiene VB & Lewis
- Allyl radical and cation : MO, VB & Lewis (Do these two in VB, BLW and with HuLiS)
- BLW 1 exercice to be proposed by Yirong (Hyperconjugation?)
Possibly use DFT correlated BDO with BLW (find examples where that does improve significantly the analysis)
VBTutorial4 (Friday p.m): State correlation diagrams ( W. Wu's Group)
- 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 in 3 centers systems : H3C. - H. - .CH3 (or 4 electrons .... H transfer barrier appearing in F H F(-) when the F ... F distance is increased (which avoids geometry problems).
- Benzen pi system dissymetrization (2 geometries (D6h and D3h); on each geometry 2 spin alternant determinants cf p154 on The Book) - Pbm : check how differentiate sigma vs + (sigma + pi) energies.