| 1:56:15 AM PST - Mon, Feb 26th 2018 |
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I got some clue towards what might be the issue. The ordering of the d,f and g functions in molden is quite different from that of nwchem. I wrote a small parser and performed the required mapping to ensure that the nwchem and molden basis match. This gave quite an improvement in integral of the density. But I'm still getting 1e-3 error in the integral of density when compared to the number of electrons. Are the MO coefficients written onto the molden file inaccurate or not properly normalized?
Any input will be of immense help.
Thanks,
Bikash
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