VBTutorial1

Return to the program

Tutorial n°1 (Monday p.m) : XMVB program (W. Wu's Group + PC Hiberty 0

How to modify this page :

• first : log in (top right of this page) ;
• click on [edit] (far right) to edit a section of the page ;
• write your text directly in the wiki page, and click on the "Save page" button (bottom left) to save your modifications

See also this page for an introduction to the basics of the wiki syntax

To the Tutors

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).

Hands on Exercice 1 (title)

Subject

Here is a image example

Image example: Allyl Cation MO's

Access to files :

title title