Différences entre les versions de « VBTutorial1 »
| Ligne 6 : | Ligne 6 : | ||
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| − | Philippe's remark on the | + | Philippe's remark on the initially proposed tutorial. |
Qualitative • Exercices from The Book ... >PCH< (30') Computational • Work with determinant (det) and with structures with H2 | Qualitative • Exercices from The Book ... >PCH< (30') Computational • Work with determinant (det) and with structures with H2 | ||
| Ligne 14 : | Ligne 14 : | ||
• 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). | • 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). | ||
| + | |||
| + | Initially proposed tutorial | ||
| + | |||
| + | * Exercices from The Book ... >PCH< (30') | ||
| + | * 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 |a<html><u>b</u></html>|+|b<html><u>a</u></html>| then only one determinant. Use it to for in situ bond energy evaluation [ethylene pi bond energy |a<html><u>b</u></html>| 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). | ||
== Paper Exercices == | == Paper Exercices == | ||
Version du 20 avril 2012 à 19:43
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.
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).
Initially proposed tutorial
- Exercices from The Book ... >PCH< (30')
- 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).