[molpro-user] How to set-up molpro to find out about excited states?

[Benj FitzPatrick]

Stephen,
You will need the "state" command for both mcscf and mrci.  It's listed on page
122 for mcscf.  Note that unless you change the weightings all states will be
weighted equally (so if you want to exclude the ground state you will need to
play with the weightings).
Cheers,
Benj

---- Original message ----
>Date: Thu, 15 Jan 2009 10:12:27 -0000 (GMT)
>From: "Stephen Harrison" <stephen.harrison at ucl.ac.uk>  
>Subject: [molpro-user] How to set-up molpro to find out about excited states?  
>To: molpro-user at molpro.net
>
>Hello everyone, first timer here.
>
>I've just got started using MOLPRO and I've set up a calculation as
>follows (after geometry):
>
>BASIS
>default, cc-pVDZ
>END
>
>{RHF, ENERGY=1.e-8 ;
>      OCC, 9, 2, 2, 0
>      ORBPRINT,5}
>
>{MCSCF
>       THRESH, ENERGY=1.e-8;
>       OCC, 10,3,3,0 ; CLOSED, 7,0,0,0 ; FROZEN, 0,0,0,0 ;
>       ORBPRINT,5}
>
>{MRCI
>       THRESH, ENERGY=1.e-8;
>       OCC, 10,3,3,0 ; CLOSED, 7,0,0,0 ; CORE, 0,0,0,0 ;
>       }
>
>The problem is I want to find out about the excited states of my molecule
>too, not just the ground state (which is described above), how do I go
>about setting this up and getting the excited state energies printed in
>the output? Any help would really be appreciated.
>
>Thank you very much,
>S. Harrison
>
>-- 
>Stephen Harrison, Msci.
>stephen.harrison at ucl.ac.uk
>stephen at quantemol.com
>
>Department of Physics & Astronomy,
>University College London,
>Gower Street,
>London   WC1E 6BT, UK
>
>Work Tel: +44 (0)20 7679 (ext.3476)
>Mob: 07790 242 874
>
>
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