Sir, <br> My self, S. Nagaprasad Reddy, pursuing Ph.D under the guidance
of Prof. S. Mahapatra, school of chemistry, University of Hyderabad,
India.<br><br>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. <br>
<br> One more question is i have calculated excited state energies using EOM-CCSD. In that output it's showing <br>the excitation like<br><br>9.1 -> 10.1 -is first excitation and<br><br>7.2 -> 10.1 -is second excitation............and so on.<br>
<br>How we confirm the excitation type (means pi-pi*, n-pi*,
pi-sigma*, .........) of the above excitations. <br><br><br>Thanks in advance<br>S. Nagaprasad Reddy.