[molpro-user] Fwd: Calculating molecular oxygen excited state in MOLPRO 2010.1

Jacky LIEVIN jlievin at ulb.ac.be
Sun May 3 10:20:56 BST 2015

Dear Andrew,

… again me.

I tested the input which was running with MOLPRO 2009 and it is still running fine with MOLPRO 2010 and 2012.
For the RHF calculation on the triplet state, the input is:
CLOSED,3,1,1,0,2,0,0,0;OPEN, 1.6,1.7}

A possible reason of your troubles may be a misplaced line feed resulting from a copy/paste of the input

best wishes


Le 2 mai 2015 à 22:16, Andrew Ister <anchizh93 at gmail.com> a écrit :

> Calculating molecular oxygen excited state in MOLPRO 2010.1
> Dear MOLPRO forum,
> I would like to be given some advice on an MRCI calculation of the second excited state of the oxygen molecule.
> This problem was solved in MOLPRO 2009.1 by Jacky Liévin(Many thanks to him, his code are here http://www.molpro.net/pipermail/molpro-user/2009-September/003319.html ). I tried to calculate this problem in the newer version of MOLPRO 2010.1 and used this code. But in newer version MOLPRO returns this error message
>  Checking input...
>  Error on RHF-SCF directive
>  Unknown parameter WF for set HFOPT
>  ? Error
>  ? Input error
>  ? The problem occurs in scan_inp
>  GLOBAL ERROR fehler on processor   0
> May be in newer version in I can use the ground state RHF orbitals as starting point for the CASSCF step or I can't? How I need to correct this code for MOLPRO 2010.1?
> Thank you for your attention,
> Andrey
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Prof. Jacky Liévin
Service de Chimie Quantique et Photophysique
Université Libre de Bruxelles, CPi 160/09
50 av F.D. Roosevelt
B-1050 Bruxelles
Tel: +32-2-650 4089
Fax: +32-2-650 4232

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