[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

-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: mme1-cis10-dzp.out
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20060914/dcd12999/attachment.ksh>


More information about the Molpro-user mailing list