Roothaan equation (F*C = S*C*E)
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8:21:49 AM PDT - Sun, Jul 21st 2013
Hi,
When dealing with the Roothaan equation in hf or dft theory (F*C = S*C*E), how does the NWChem code transform this generalised eigenvalue equation to eigenvalue equation (F'*C' = E*C') during the scf calculation?
Thanks,