[molpro-user] problem with excited states via CIS
Seth Olsen
s.olsen1 at uq.edu.au
Mon Sep 11 05:37:09 BST 2006
Hi Molpro-Users,
I am having trouble with the new Configuration-Interaction facility in
Molpro2006. I add the CIS command to the HF deck as instructed to do in
the manual, and I the job crashes with the following error:
Unknown directive CIS for command HF-SCF
GA ERROR checkinp on processor 0
Is there a bug in this version? Is there a patch needed to use CIS
under HF?
I have attached the relevant output file (it isn't long).
Cheers,
Seth
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