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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 ) =
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[[Sason's remarks|Sason remarks and prospective 2 hours talk]]
 
Philippe's remark on the initial tutorial.  
 
Philippe's remark on the initial tutorial.  
  

Version du 20 avril 2012 à 19:41

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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 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).


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)