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= Tutorial n°1 (Monday p.m) : XMVB program (W. Wu's Group + PC Hiberty ) = | = Tutorial n°1 (Monday p.m) : XMVB program (W. Wu's Group + PC Hiberty ) = | ||
| − | [[Sason_remarks|Sason remarks and prospective 2 hours talk]] | + | '''[[Sason_remarks|Sason remarks and prospective 2 hours talk]]''' |
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| − | Philippe's remark on the initially proposed tutorial. | + | Philippe's remark on the initially proposed tutorial. are included in '''bold'''. |
| − | Qualitative | + | '''Qualitative''' |
| − | + | * Exercices from The Book ... >PCH< (30') | |
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| − | + | '''Computational''' | |
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* Work with determinant (det) and with structures with H2 | * Work with determinant (det) and with structures with H2 | ||
- use Atomic AO's, optimized VBSCF compare to HF CASSCF energies, look at the coefficients. | - use Atomic AO's, optimized VBSCF compare to HF CASSCF energies, look at the coefficients. | ||
Version du 20 avril 2012 à 19:47
Tutorial n°1 (Monday p.m) : XMVB program (W. Wu's Group + PC Hiberty )
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).