VB workshop tutorials program

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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 dissymetrization (2 geometries (D6h and D3h); 2 computations on each (spin alternant 1 determinant (pseudo state) + 2 determinants )
  • Benzen in GVB(6,6)
  • VB & CASSCF ....
  • H2O lone pairs : compute H2O+ states

(trash: * O2 paradigm : compute singlet - triplet gap : too hard)

Tutorial n°3 (Wednesday p.m): VB vs BDO (Lewis structures) BLW & HuLiS

  • 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.

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 (Do these two in VB, BLW and with HuLiS)
  • BLW exercice to be proposed by Yirong
  • Hyper conjugaison in ... ?

Tutorial n°4 (Friday p.m): State correlation diagrams

  • 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?