[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
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