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

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,different BOVB, VBCI and CASSCF

• HF, F2 : VBSCF, different correlation wave functions (BOVB, VBCI,...), computation of weights and "charge-shift" character, also compute CASSCF wave functions.

• CH2=C(CH2)2 radical and cation : what is its ground state ? Excitation energy, gap ??
• Pseudo states : compute |ab|+|ba| then only one determinant. Use it to analyze allyl cation 3 conf large participation. [or any other case]

Tutorial n°2 (Tuesday p.m): XMVB program

• Exercices from The Book ... >PCH< (30')
• O2 paradigm : compute singlet - triplet gap
• Formamide mesomery

Tutorial n°3 (Wednesday p.m): BLW & HuLiS software programs State Correlation diagrams

• Formamide mesomery
• Butadiene mesomery
• Allyl radical and cation : mesomery
• Hyper conjugaison in ?

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
• State correlation Diagrams : SN2, H bonds