[molpro-user] Excited states with LCC2

Borys Szefczyk szefczyk at cartman.ch.pwr.wroc.pl
Wed Sep 7 08:52:19 BST 2011

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

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