VB workshop tutorials program

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?