Différences entre les versions de « VB workshop tutorials program »

De Workshops
Aller à la navigation Aller à la recherche
Ligne 36 : Ligne 36 :
 
* VB & CASSCF ....
 
* VB & CASSCF ....
 
* Computation of H3 barrier (BOVB and VBCI)
 
* 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
 
* 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
 
* State correlation Diagrams : SN2, H bonds

Version du 30 mars 2012 à 08:20

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.

  • HF, F2 : VBSCF, different correlation wave functions (BOVB, VBCI,...), computation of weights and "charge-shift" character, also compute CASSCF wave functions.
  • Pseudo states : compute |ab|+|ba| then only one determinant. Use it to analyze allyl cation 3 conf large participation. [or any other case]

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

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

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

  • Formamide mesomery & VB
  • Butadiene mesomery & VB
  • Allyl radical and cation : mesomery & VB what is its ground state ? Excitation energy, gap ??
  • Hyper conjugaison in ?

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

  • 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