[molpro-user] nature of excited states in EOM-CC

Ricardo Mata rmata at cii.fc.ul.pt
Fri Nov 13 09:03:04 GMT 2009

Hi Anastassia,

You could:

1- generate two cube files (one with the ground state density, and
another one with the excited state) and compute the difference. You
can then visualize the excitation density difference. Look in the
Manual how to generate the cube (or gopenmol) file. There are several
programs which can read these files.

2- look at the largest excitation coefficients, and the corresponding
orbitals (but this is normally difficult, due to the large number of
orbitals involved).

3- so, instead, you could compute the Natural Transition Orbitals, as
described in J. Chem. Phys. 118, 4775 (2003). I have an implementation
of the NTOs in a development version. If it is of wider interest, it
could be included into Molpro.

Best wishes,

On Thu, Nov 12, 2009 at 8:56 PM, Anastassia Alexandrova
<anastassia.alexandrova at yale.edu> wrote:
> Hi All,
> Is there a way to know the electronic configuration of excited states, whose
> energies are calculated with EOM-CCSD? That is, I need to know the structure
> of MOs, or their composition in terms of basis functions, fort he excited
> states. My system has no symmetry, so there is no way I could guess the
> order of the states EOM produces. Thank you!
> Anastassia
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> Molpro-user at molpro.net
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