Re: Using old seward integrals in a calculation


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Posted by Valera on February 16, 2015 at 16:21:43:

In Reply to: Re: Using old seward integrals in a calculation posted by Reece on February 16, 2015 at 16:11:58:

Reece,
if you can confirm that if you do:
export WorkDir=/tmp/XXX
molcas full.inp
echo full.inp | sed -e 's/&SEWARD/*SEWARD/' > noseward.inp (or by other means comment out SEWARD section)
molcas noseward.inp

and you get the error about missing integrals as you mentioned - please, submit a bug report!




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if B is 1s22s22p1, what is Li?

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