| 12:39:40 PM PDT - Tue, Jul 23rd 2013 |
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Reply
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some updates:
When I remove "spherical" from the basis set line I can see 2-3 scf steps which using 64 CPUs and 60gb memory is quite slow. I wonder why the nwchem writes the error when I consider the "basis spherical" ! in fact my basis sets are spherical and I should write the "spherical" in front of the basis as it was proposed by the nwchem manual.
Sincerely Yours
Masoud
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