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


Click here for full thread
Clicked A Few Times
8:11:01 AM PDT - Mon, Aug 12th 2013
Hi, Edo

I can verify the expression for the single atom now. But I still can't get it right for the molecules like H2O.
For water molecule, the diagonal elements of C.transpose*S*C are all ones, but for some off-diagonal elements, the value is not zero, some of which are even around 0.0001.
For heavy molecules like uranium compounds, some off-diagonal elements are even bigger, around 0.1

Can you give some hints about this?






Quote:Edoapra Jul 18th 5:43 pm
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