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

Andrew Ister anchizh93 at gmail.com
Sat May 2 21:16:54 BST 2015

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
). 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,

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