[molpro-user] Excited states with LCC2

Daniel Kats D.Kats at bristol.ac.uk
Wed Sep 7 10:29:18 BST 2011

Dear Borys,

the excitation energies are stored in OMEGAF_S for singlet states and in
OMEGAF_T for triplet states. VARIABLE for OPTG can be calculated then,
e.g. for a second excited state, as ENERGY+OMEGAF_S(2)
Note that the local approximations may differ for different geometries,
and it will spoil the gradients. If the molecule is not large, you can do
calculations without local approximations...

The densities can be saved with densave=<file.name> (you have to perform a
properties calculation, see Example 2
http://www.molpro.net/info/current/doc/manual/node394.html )

Best wishes,


On Wed, September 7, 2011 8:52 am, Borys Szefczyk wrote:
> Dear Molpro users,
> does anybody know how to optimize geometry of excited state
> with LCC2? Obviously, the gradients have to be calculated
> numerically, but what are the commands to chose for which
> state the gradients should be calculated?
> My second question is how to store the density from LCC2
> to calculate charge distribution in the excited state?
> Best regards,
> Borys Szefczyk
> --
>   Molecular Modelling & Quantum Chemistry Group,
>   Institute of Physical & Theoretical Chemistry,
>   Wroclaw University of Technology
>   http://ichfit.ch.pwr.wroc.pl/people/szefczyk
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user

Dr. Daniel Kats
School of Chemistry
University of Bristol
Bristol BS8 1TS, UK

More information about the Molpro-user mailing list