[molpro-user] Any option to visualize the vibrational modes and molecular orbitals
tania at tiger.chem.uw.edu.pl
Wed Aug 31 13:46:31 BST 2011
On Wed, 31 Aug 2011, samala nagaprasad reddy wrote:
> 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
> 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.
9.1 etc. are the numbers of Hartree-Fock orbitals. If you add a directive
"print,orbital=n" (n - some number), you will have the orbitals printed in the
Hartree-Fock part of the output. Additionally you can export orbitals to Molden
(see the manual).
Concerning your first question: Molden can be also used to visualize harmonic
Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND
`The man who makes no mistakes does not usually make anything.'
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