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* Exercices from The Book ...  >PCH<
 
* Exercices from The Book ...  >PCH<
 
* H2, HF, F2 : VBSCF, different correlation wave functions (BOVB, VBCI,...), computation of weights and "charge-shift" character
 
* H2, HF, F2 : VBSCF, different correlation wave functions (BOVB, VBCI,...), computation of weights and "charge-shift" character
 
 
* CH2=C(CH2)2 radical and cation : what is its ground state ? Excitation energy, gap ?  
 
* CH2=C(CH2)2 radical and cation : what is its ground state ? Excitation energy, gap ?  
 
(on peut ca?)
 
(on peut ca?)
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* O2 paradigm
 
* O2 paradigm
 
* CH4 equivalent bonds
 
* CH4 equivalent bonds
 +
* Pseudo states ?
  
 
==== Tutorial n°3 (Wednesday p.m): BLW & HuLiS software programs ====
 
==== Tutorial n°3 (Wednesday p.m): BLW & HuLiS software programs ====

Version du 30 mars 2012 à 07:21

Instructors

  • Benoît Braida
  • Zhenhua Chen
  • Xun Chen
  • David Danovich
  • Stéphane Humbel (coordinator)
  • Mathieu Linares
  • Yirong Mo
  • Avital Shurki
  • Peifeng Su
  • Wei Wu
  • Fuming Ying

Program of the tutorials

Tutorial n°1 (Monday p.m) :

  • Exercices from The Book ... >PCH<
  • H2, HF, F2 : VBSCF, different correlation wave functions (BOVB, VBCI,...), computation of weights and "charge-shift" character
  • CH2=C(CH2)2 radical and cation : what is its ground state ? Excitation energy, gap ?

(on peut ca?)

Tutorial n°2 (Tuesday p.m): XMVB program

  • Exercices from The Book ... >PCH<
  • O2 paradigm
  • CH4 equivalent bonds
  • Pseudo states ?

Tutorial n°3 (Wednesday p.m): BLW & HuLiS software programs

Tutorial n°4 (Friday p.m): XMVB program

  • VB & CASSCF
  • Computation of H3 barrier (BOVB and VBCI)
  • CH2=C(CH2)2 radical : check semi-quantitative results from tutorial 1
  • Selected 1,3 dipoles (see with Philippe) : computation of 3-structure D-BOVB wave function, and of the biradical gap, correlation gap vs. barriers
  • One or two exercices on a VB diagram (which one(s) ?)