| 9:53:56 AM PST - Tue, Feb 19th 2013 |
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Dear NwChem Users,
I would like to use the localization scheme from NwChem and extract localized orbitals [LO] (occupied + virtuals) for further processing in a different code. Nwchem by default doesn't print the localized orbitals in the output file. Here are my questions:
1. Is there a switch enabling the printing of the localized orbitals to the output file?
2. In one of the previous posts I've read that the localized orbitals are printed into the .movecs file. Is is possible to extract the coefficients from there? If so how could I do this? Are the LO's given expanded over AO's?
3. If its troublesome to extract the LO's from the .movecs file could you point me to the place in the code where I could print the LO's to the output or separate file in ASCII format? I've checked the /src/ddscf/localize.F file but couldn't find the place where the orbitals are printed to the .movecs file.
Cheers,
Lukasz
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