| 10:32:07 AM PDT - Sun, Aug 24th 2014 |
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Dear All,
I would like to perform some additional calculations using the NWchem output for which I need the eigenfunctions of individual eigenstates. I can read the movecs file containing the occupation numbers, eigenstate energies and the coefficients. As far as I can see it now, there however is no information on the MO centers. Do I have to extract them from the output (using "print 'final vectors analysis'") or is there another way? Also, is the structure of the other binary output files (db and gridpts files) described somewhere?
Thank you very much in advance!
Vojtech
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