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

[Benjamin Levine]

Dear Mr. Reddy,
Molden and Molekel are two freely downloadable programs that will allow 
you to visualize both vibrational frequencies and orbitals.  In order to 
use them you will need to add a "PUT,molden" card to your input file 
which will instruct Molpro to output a Molden file which can then be 
opened by either of these programs.  You can find the syntax of the PUT 
command in the Molpro manual.

One thing to be careful about is that either Molden or Molekel or both 
don't always use the same ordering of the orbitals as they are outputted 
by Molpro (particularly if you are using MCSCF).  It is important to 
match the eigenvalues and occupation numbers presented in Molden and 
Molekel with those in the Molpro output (as opposed to matching the 
orbital indeces which may have changed) to make sure that you are 
looking at the orbital in which you are interested.

All the best,
Ben

On 8/31/2011 8:08 AM, 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. 


-- 
Benjamin G. Levine
Assistant Professor
Department of Chemistry
Michigan State University
East Lansing, MI