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

samala nagaprasad reddy snpreddy63 at gmail.com
Wed Aug 31 13:08:47 BST 2011


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.
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