Excited state Kirkwood solvation calculations


[ Molcas user's WWWBoard ]

Posted by David Rogers on April 04, 2003 at 14:49:16:

Hello,

I've noticed that the input syntax (in RASSCF) for running excited state Kirkwood type solvation calculations has changed from Molcas 5.2.

For example, the input in 5.2:

HFRCTFLD
*1 1 1.7689
0 2 1.7689

has changed (in 5.4) to?:

NonEq
RFRoot
2

However, on execution I obtain 'Non-zero return code - check program input' at the start of the RASSCF orbital optimisation. The initial ground state calculation runs OK, with no additional input in RASSCF!

Is my input for the excited state correct?

Cheers

David


Follow Ups:



Post a Followup

Name:
E-Mail:

Subject:

Comments:


[ Follow Ups ] [ Post Followup ] [ Molcas user's WWWBoard ]