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, and HuLiS software

Stéphane et Philippe : à vous le micro

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

Tutorial n°2-4 : BLW and XMVB programs

• H2, HF, F2 : VBSCF, different correlation wave functions (BOVB, VBCI,...), computation of weights and "charge-shift" character
• 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) ?)