[molpro-user] CI vector sign convention

Will Glover will_glover at yahoo.com
Thu Aug 26 09:09:46 BST 2010

Hi all,
I would like to know if there is any particular sign convention to the CI vectors output from the CI/RS2 programs.  From inspection of ~10 output files (Molpro 2006.1), it appears that the largest CI coefficient for each state (from the reference space) is given a positive sign.  Can someone please confirm or deny whether this is indeed the convention in Molpro?

Many thanks,
Will Glover
Dept. Chemistry
Stanford University


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