[molpro-user] I am stumped about what is wrong in this input deck
Seth Olsen
s.olsen1 at uq.edu.au
Thu Sep 14 07:22:14 BST 2006
Hi Molpro-Users,
I have tried to run the attached configuration-interaction singles job
about 50 times with no success. I have never seen the error at the end
of this file and I dont' know what it means:
?ILLEGAL COMMAND HF-SCF000 FOR PROGRAM
? Error
? NOT IN COMMAND MODE
? The problem occurs in driver
ERROR EXIT
CURRENT STACK: MAIN
I have attached the output, which echoes the input file. It would take
too long to go over all the things I've changed without substantially
changing the outcome (if I take the curly brackets off the hf command
block for example, it does the HF but then comes back with ILLEGAL
COMMAND CIS FOR DRIVER; if I then take the curly brackets of the CIS
block it tells me that CIS is an illegal command full stop).
Could somebody please help me in my quest to wrap my brain around the
new molpro input paradigm?
Cheers,
Seth
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