VBTutorial1
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To the Tutors
Sason remarks and prospective 2 hours talk +
Philippe's remark on the initially proposed tutorial. are included in bold.
Qualitative
- Exercices from The Book ... >PCH< (30')
Computational
- Work with determinant (det) and with structures with H2
- use Atomic AO's, optimized VBSCF compare to HF CASSCF energies, look at the coefficients.
- Pseudo states (Quasi Classic) : 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).
Exercices
Exercice 1 : The lone pairs of H2O
Exercice 2 (title)
Subject
Here is a image example
