error in frequency calculation using CASSCF


[ Molcas user's WWWBoard ]

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


Follow Ups:



Post a Followup

Name:
E-Mail:

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:


[ Follow Ups ] [ Post Followup ] [ Molcas user's WWWBoard ]