[molpro-user] Any option to visualize the vibrational modes and molecular orbitals

[Leon Freitag]

On Wednesday 31 August 2011 14:08:47 samala nagaprasad reddy wrote:
> Sir,
>  My self, S. Nagaprasad Reddy, pursuing Ph.D under the guidance of Prof. S.
> Mahapatra, school of chemistry, University of Hyderabad, India.
> 
> I have done optimization and freq calculations of ground and second excited
> state of urea molecule with MRCI, Molpro-2010.1. I want to see the
> vibrational modes. In gaussian we can check the vibrations  using Gaussview
> visualization software. I want that type of option to show the vibrational
> modes.
> 
>           One more question is i have calculated excited state energies
> using EOM-CCSD. In that output it's showing
> the excitation like
> 
> 9.1 -> 10.1 -is first excitation and
> 
> 7.2 -> 10.1 -is second excitation............and so on.
> 
> How we confirm the excitation type (means  pi-pi*,  n-pi*,  pi-sigma*,
> .........) of the above excitations.
> 
> 
> Thanks in advance
> S. Nagaprasad Reddy.

Dear Nagaprasad,

one possibility is to use Molden, which can be obtained free of charge at 
http://www.cmbi.ru.nl/molden/. The directive put,molden,<filename>.molden at 
the end of the Molpro input file will instruct Molpro to produce a Molden 
file, which you can then open with Molden to visualise the MOs and assign the 
excitations.

Best wishes
Leon
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