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) :

• Exercices from The Book ... >PCH<
• H2, HF, F2 : VBSCF, different correlation wave functions (BOVB, VBCI,...), computation of weights and "charge-shift" character

• CH2=C(CH2)2 radical and cation : what is its ground state ? Excitation energy, gap ?

(on peut ca?)

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

• Exercices from The Book ... >PCH<
• O2 paradigm
• CH4 equivalent bonds

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
• One or two exercices on a VB diagram (which one(s) ?)