Excited state Kirkwood solvation calculations

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:

Re: Excited state Kirkwood solvation calculations mom 10:39:31 9/08/03 (0)
Re: Excited state Kirkwood solvation calculations Roland Lindh 16:38:11 4/04/03 (10)
- Re: Excited state Kirkwood solvation calculations David Rogers 12:30:29 4/07/03 (9)
  - Re: Excited state Kirkwood solvation calculations Roland Lindh 12:33:01 4/07/03 (8)
    - Re: Excited state Kirkwood solvation calculations David Rogers 14:38:52 4/07/03 (7)
      - Re: Excited state Kirkwood solvation calculations Roland Lindh 15:30:18 4/07/03 (6)
        
        Re: Excited state Kirkwood solvation calculations David Rogers 15:45:02 4/07/03 (5)
        
        Re: Excited state Kirkwood solvation calculations Roland Lindh 15:47:00 4/07/03 (4)
        
        Re: Excited state Kirkwood solvation calculations Marko Schreiber 12:49:23 6/02/03 (3)
        
        penis enlargement Henry Lee 21:29:24 8/02/03 (0)
        
        Re: Excited state Kirkwood solvation calculations Roland Lindh 13:05:31 6/02/03 (1)
        
        penis enlargement Henry Lee 21:17:26 8/02/03 (0)

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Comments:
: 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

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