[molpro-user] ccsd(t) frequencies
Omololu
prayerz at yahoo.com
Mon Aug 22 23:22:24 BST 2005
Dear All,
I did a ccsd(t) geometry optimization and located the
minimum. However, when i try to calculate the ccsd(t)
frequencies, i get a couple of imaginary frequencies
in addition to the other ones.
Any suggestions would be appreciated.
o.
PS:
The relevant part of my input is:
hf;
ccsd(t);
edimer=energy
optg,rstep=0.0002,maxit=100,grad=3.5d-8;coord,3n
frequencies
---
and the relevant part of my output:
Imaginary Vibration Wavenumber
Nr [1/cm]
1 36.17
2 18.21
Low Vibration Wavenumber
Nr [1/cm]
1 7.36
2 10.90
3 33.85
4 44.84
Vibration Wavenumber
Nr [1/cm]
1 1645.08
2 3810.40
3 3919.50
FREQUENCIES * CALCULATION OF NORMAL MODES FOR CCSD(T)
Gradient norm at reference geometry: 0.37750D-04
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