| 7:47:53 AM PDT - Mon, Jul 15th 2013 |
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Hi,
By reading the previous posts, I know that the Molecular orbitals after hf or dft calculation are orthonormal, but eigenvectors probably not. The following relation can be verified:
C.transpose * S * C = I
(C is the eigenvector, and S is the overlap matrix between atomic orbitals.)
I code up some scripts to extract the matrix from NWChem, and try to verify this expression.
1. I turn on the command "print "overlap"" in input NWChem script, then write up a script to extract the overlap matrix from the output.
2. I use the utility mov2asc to extract the eigenvectors from the .movecs file.
3. Use the C and S obtained in previous two steps to verify the above relation.
Following the above steps, I failed to get the identity matrix by evaluating C.transpose * S * C.
What is the possible problem of my procedure?
Does anyone can give some suggestions about this?
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