Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Can this frequency be ignored..from hessian run?

Siddheshwar Chopra
sidhusai@gmail.com


Dear All,
I have come across this frequency during hessian run and have tried everything I could to get rid of it. It is as follows:

                         1           2           3           4           5
      FREQUENCY:       820.25 I      1.13        0.70        0.68        0.46  
   REDUCED MASS:     11.99799     7.95926     9.28687     9.38279     8.46352
   IR INTENSITY:      0.00000     0.00000     0.00015     0.00024     0.00004

As clearly seen, the IR intensity is 0.0 for it. Can this frequency be ignored and hence can this state be assumed to be the ground state?

Regards,


[ Previous ] [ Next ] [ Index ]           Mon May 23 '16 2:18pm
[ Reply ] [ Edit ] [ Delete ]           This message read 276 times