Order of CASVB orbitals

Posted by Takao Kobayashi on February 14, 2002 at 09:16:45:

I would like to change the order (or numbering) of the orbitals in the CASVB
wavefunction as I like, because I would like to know the weights of the preferable
structures in the CASVB wavefunction. I have tried to change the orders by using
Keywords "ORBPERM" and the order has somewhat changed. However I could not
have obtained the order which I expect. Please teach me how to change the order
of the orbitals in the CASVB wavefunction as I like.
In addition, I have failed in taking the VB results from the VB information file
(VBWFN) using Keyword "START". Please show me how to read the VB results
from VBWFN.

Follow Ups:

• Re: Order of CASVB orbitals Thorstein Thorsteinsson 09:58:11 2/14/02 (2)
  • Re: Order of CASVB orbitals Takao Kobayashi 06:11:03 2/15/02 (1)
    • Re: Order of CASVB orbitals Thorstein Thorsteinsson 14:24:03 2/15/02 (0) 213.129.30.130

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: I would like to change the order (or numbering) of the orbitals in the CASVB : wavefunction as I like, because I would like to know the weights of the preferable : structures in the CASVB wavefunction. I have tried to change the orders by using : Keywords "ORBPERM" and the order has somewhat changed. However I could not : have obtained the order which I expect. Please teach me how to change the order : of the orbitals in the CASVB wavefunction as I like. : In addition, I have failed in taking the VB results from the VB information file : (VBWFN) using Keyword "START". Please show me how to read the VB results : from VBWFN.