[molpro-user] update: start,atdens not working in optg (with startcmd or proc)

Benj FitzPatrick benjfitz at uchicago.edu
Thu Sep 28 02:52:14 BST 2006

Hello again,
I thought I'd give an update after trying two more changes.

1) Running purely hf does not have the convergence error that
I get when I try to use ccsd (even though the convergence
error is in an hf job during the job that has ccsd).

2) When I run the ccsd job in molpro 2002.10 I find:
   a) no convergence error (I'm currently up to the fifth
optimization point) in hf or anywhere else.

   b) that the start,atdnes is still not honored in optg.

I hope that helps.
Benj FitzPatrick
University of Chicago

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