Posted by John Nash on June 21, 2004 at 22:04:39:
I am having trouble with a RASSCF optimization... In the first step, the RASSCF energy converges, but the CI does not. The value of "MAXJT" is increased by 2 (automatically) several times during the RASSCF calculation, but the CI still does not converge. Is there a way to increase the maximum number of iterations for MAXJT? Or, is there another possible solution?
Any help would be much appreciated!