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* 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, looks at the coefficients.
 
- use Atomic AO's, optimized VBSCF compare to HF CASSCF energies, looks at the coefficients.
 
+
* Pseudo states :  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 [ethylene pi bond energy |a[[b]]| vs ground state( 4 determinants) ]
 
* HF, F2 : VBSCF, different correlation wave functions (BOVB, VBCI,...), computation of weights and "charge-shift" character, also compute CASSCF wave functions.
 
* HF, F2 : VBSCF, different correlation wave functions (BOVB, VBCI,...), computation of weights and "charge-shift" character, also compute CASSCF wave functions.
  
* Pseudo states :  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 [ethylene pi bond energy |a[[b]]| vs fondament 4 determinants ]
 
  
 
==== Tutorial n°2  (Tuesday p.m): VB applications  ====
 
==== Tutorial n°2  (Tuesday p.m): VB applications  ====

Version du 6 avril 2012 à 14:05

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) : XMVB program

  • 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, looks at the coefficients.

  • Pseudo states : compute |ab|+|ba| then only one determinant. Use it to for in situ bond energy [ethylene pi bond energy |ab| vs ground state( 4 determinants) ]
  • HF, F2 : VBSCF, different correlation wave functions (BOVB, VBCI,...), computation of weights and "charge-shift" character, also compute CASSCF wave functions.


Tutorial n°2 (Tuesday p.m): VB applications

  • Exercices from The Book ... >PCH< (30')
  • O2 paradigm : compute singlet - triplet gap
  • Benzene systeme pi dissymétrique

Tutorial n°3 (Wednesday p.m): VB vs Lewis structures BLW & HuLiS

  • Formamide VB & Lewis
  • Butadiene VB & Lewis
  • Allyl radical and cation : MO, VB & Lewis ; ground state ? Excitation energy, gap ?? (SH : je laisse; c'est corrects?)
  • Hyper conjugaison in ... ?

Tutorial n°4 (Friday p.m): State correlation diagrams

  • VB & CASSCF ....
  • Computation of H3 barrier (BOVB and VBCI)
  • Selected 1,3 dipoles (see with Philippe) : computation of 3-structure D-BOVB wave function, and of the biradical gap, correlation gap vs. barriers
  • State correlation Diagrams : SN2, H bonds