[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.
Thanks,
Benj FitzPatrick
University of Chicago
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