VBTutorial1

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Tutorial n°1 (Monday p.m) : XMVB program (W. Wu's Group + PC Hiberty )

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).

Hands on Exercice 1 (title)

Subject

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Image example: Allyl Cation MO's

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