[molpro-user] DF-SCS-LPM2 CP opt
jiri.cerny at uochb.cas.cz
Sat Aug 19 19:05:53 BST 2006
I am fighting with counterpoise DF-SCS-LMP2 optimization (using HF not
DF-HF reference - as there is no jkfit basis for argon), the calculation
fails with "ERROR IN CCREST_LOC: INCONSISTENT VALUES FOR NVAL:
18 4" message. Maybe the problem is that the complex contains
argon - so there are no gradients on this atom in monomer calculations.
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
More information about the Molpro-user