[molpro-user] CASPT2 error
knizia at theochem.uni-stuttgart.de
Thu Jan 6 07:20:51 GMT 2011
On Wednesday 05 January 2011 22:21, Alexander Sokolov wrote:
> [...] However, when I'm running calculations for the 3d and 4th excited
> states, CASPT2 calculation gives a very strange error: NO CONVERGENCE
> IN REFERENCE CI AFTER 50 ITERATIONS. DEMAX= 0.87D-07
> VRMAX= 0.17D-07
> PLEASE INCREASE MAXITI AND RETRY!
You could try calling rs2c with
Does that work?
> My CASSCF calculation converges in 13 iterations, so the convergence
> shouldn't be a problem.
A CASSCF iteration corresponds to updating the orbitals one time. The
non-convergence message above refers to a different meaning of iteration:
Namely, the determination of CI coefficients (optimization of the
coefficients of configurations) in the internal space during the rs2c
calculation; these numbers would be closer to what multi outputs under the
NCI lines in its output.
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