Verify the expression: C.transpose * S * C = I


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Forum Vet
5:43:54 PM PDT - Thu, Jul 18th 2013
Quote:Alexx Jul 15th 6:47 am
Hi,


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.

The correct print instruction for dumping the overlap matrix is

print "ao overlap"

"print overlap" will print the overlap integrals, instead.

Cheers, Edo