Posted by Joonghan Kim on October 02, 2008 at 13:52:22:

Hi~

I have some problem in the frequency calculations.

The error message is as follows.

Process perturbation number 12

****************************************

* *

* WARNING!! *

* Elements in the E^[2] matrix small!! *

* The calculation might diverge. *

* *

* Check your active space!!!! *

* *

* Make sure degenerate orbitals do not *

* belong to different spaces. *

* Note that no LR code can handle *

* 2.0d0 occupancy in active orbitals!! *

****************************************

No convergence for perturbation no: 12. Increase Iter.

FORTRAN STOP

real 237.32

user 216.20

sys 20.81

--- Stop Module: mclr at Thu Oct 2 14:32:03 KST 2008 /rc= 16 ---

--- Stop Module: mclr at Thu Oct 2 14:32:03 KST 2008 /rc= 16 ---

What is the option to increas iteration number???

Please give me the way to solve this problem.

jhkim

- Re: error in frequency calculation using CASSCF
**Javier González***17:08:34 10/08/08*(0)