[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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