Order of CASVB orbitals


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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.


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