[molpro-user] problem with popt option

Ricardo Mata rmata at cii.fc.ul.pt
Mon Jun 8 11:22:32 BST 2009

Dear Ram,

You have to write down the convergence criteria used in Gaussian, and
then use the OPTG options to set exactly the same values in the Molpro
run (see Section 40.1.3 of the Molpro Manual).

By the way, what kind of differences did you find? You didn't happen
to use B3LYP, did you? The default Molpro B3LYP functional is not the
same as in Gaussian, you have to use another keyword.

Best wishes,

On Fri, Jun 5, 2009 at 5:07 PM, <rsb20 at uakron.edu> wrote:
> 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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