CI Project Calcs.
The Matt
thompsma at colorado.edu
Thu Dec 13 22:46:26 GMT 2001
Dear Sirs,
I am wondering how to use the CI;PROJECT style of CI. I ask because my
system has 6 states, 3 in each of 3 symmetries, that I do a SA-MCSCF
over, e.g.,
multi;occ,12,6,6,2;
wf,15,1,1;state,2;
wf,15,2,1;state,2;
wf,15,3,1;state,2;
I then wish to do CI calcs on each of the states, which I've been told
is done with the "projected CI", e.g.,
ci;wf,15,1,1;project,4000.3,-1;save,5010.2;
ci;wf,15,1,1;project,4000.3;save,5011.2;
...etc.
My question is, what do I do in the multi part to specify the 4000.3
record? That is, what card/command do I use? A friend suggested adding
this line before multi:
ciproj=4000.3
But, I can't find anything in the manual about that.
Or, is there a better way to do CI's of these two states in the same
symmetry?
Thank you for any help,
Matt Thompson
--
"And isn't sanity really just a one-trick pony, anyway? I mean,
all you get is one trick, rational thinking, but when you're good
and crazy, ooh ooh ooh, the sky's the limit!" -- The Tick
The Matt -- thompsma at colorado.edu
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