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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 ) = | ||
| + | Philippe's remark on the initial tutorial. | ||
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| + | Qualitative • Exercices from The Book ... >PCH< (30') Computational • Work with determinant (det) and with structures with H2 | ||
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| + | - use Atomic AO's, optimized VBSCF compare to HF CASSCF energies, look at the coefficients. | ||
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| + | • 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). | ||
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== Paper Exercices == | == Paper Exercices == | ||
== Hands on Exercice 1 (title) == | == Hands on Exercice 1 (title) == | ||
Version du 20 avril 2012 à 19:39
Tutorial n°1 (Monday p.m) : XMVB program (W. Wu's Group + PC Hiberty )
Philippe's remark on the initial tutorial.
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).