[molpro-user] Intensity of Vibrational Frequencies

Debashree debashree.manna9 at gmail.com
Thu Apr 25 13:29:21 BST 2013


Hello!!
I want to calculate vibrational frequencies along with their intensities
using ccsd(t) method and i am using following options,


 hf

ccsd(t)
optg
{frequencies,symm=auto
print,low=50}

label1
{hf
start,atden}
{ccsd(t)
cphf,1}

{surf,start1D=label1,sym=auto
 intensity,dipole=2}
vscf
put,irspec,irspec.gnu


This is giving the frequency values but the intensity values are coming zero.

Please help me out.


With regards,

Debashree Manna
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20130425/df55e1a2/attachment.html>


More information about the Molpro-user mailing list