[molpro-user] problem with popt option
rsb20 at uakron.edu
rsb20 at uakron.edu
Fri Jun 5 17:07:51 BST 2009
Hi molpro users,
I tried to do partial optimization of methylamine using molpro2006.1
and compare the result with one obtained using g03. I found
differences. I used same level and basis. I put 'opt=tight' while using
g03. But, I could not figure it out the equivalent opt option for
molpro. Could you please suggest me the optimization option for molpro
which is equivalent to "opt=tight for g03"?
Thank you very much
Ram
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