From NWChem
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| 4:34:15 PM PDT - Mon, May 6th 2013 |
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Hi,
After comprehensive search in forum about extracting molecular orbitals (which are expressed over atomic orbitals), I find there is a utility "mov2asc" to do this. The usage:
mov2asc guess_nbf infile outfile
But when I use it like "mov2asc 40 h2o.movecs h2o.txt"
h2o.movecs is the file obtained by running the nwchem job.
Nothing happens. No new file appears, and old file keeps the same.
WHY???
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