[ Molcas user's WWWBoard ]

Posted by Thorstein Thorsteinsson on April 11, 2001 at 16:14:00:

In Reply to: CASVB posted by Johnny Galbraith on April 07, 2001 at 22:41:01:

: Are the VB structures explicitly printed out anywhere in the CASVB output?

The coefficients of the structures are printed out at the end of the run.
The definition of structures is not printed anywhere. A VB structure is a combination of a spatial configuration and one of the spin eigenfunctions for that configuration. The configurations come in the same order as they were input, the spin eigenfunctions are in canonical order (see R. Pauncz "Spin Eigenfunctions", for example).

: Also, is it possible to specify VB structures yourself?

Yes. You specify spatial configurations using the "con" keyword. You can choose between different ways of defining spin eigenfunctions, use "couple rumer" for traditional VB structures. All spin functions are included by default, use
the delete keyword to eliminate unwanted structures.

Hope this answers your questions?

Follow Ups:

Post a Followup




[ Follow Ups ] [ Post Followup ] [ Molcas user's WWWBoard ]