[molpro-user] mrci microiterations
madd.cluster at gmail.com
Fri Dec 9 09:51:24 GMT 2005
I have an MRCI calculation that seems to be taking quite a while. The
tail of the file is as follows:
1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werne
r, P.J. Knowles, 1987
Convergence thresholds: THRVAR = 1.00D-12 THRDEN = 1.00D-08
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 3 Doublet
Maximum shell inside CICON 11
And here it sits.
I've tried adding the following line to my input:
gprint,basis,orbitals,civector,micro; but it still prints nothing of
what it is actually doing. (it is using 99.9% cpu)
I've also tried print,gii,log=2 after the mrci directive with no avail.
What should I be using to help me work out what is going on at this point?
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