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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]]'''
 
 
 
+
 
+
  
Philippe's remark on the initially proposed tutorial.  
+
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
+
'''Qualitative'''
 
+
* Exercices from The Book ... >PCH< (30')
- 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).
+
'''Computational'''
 
 
 
 
Initially proposed tutorial
 
 
 
* Exercices from The Book ...  >PCH< (30')
 
 
* 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

Return to the program

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).

Paper Exercices

Hands on Exercice 1 (title)

Subject

To do

Access to files :

title title

Hands on Exercice 2 (title)

Hands on Exercice 3 (title)