[molpro-user] mrci microiterations

M Addicoat 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?

M Addicoat

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