Subject: about CASSCF in G98

From: wxin <[email-masked]>
Date: Thu, 1 May 2003 20:36:37 +0800

Dear  CCL-lister, 
when I used the Gaussian98 to do casscf geometry optimization calculation I encounter a serious problem.At the first point of the optimization, the wavefunction has converged to the desired state, but at the second point, the calculation converged to a state that is much higher in energy than the first point(several hatree). Who can tell me how to solve this problem? Thanks in advance. 

Wang Xin
Dept Chem, Nanjing Univ 
P.R.China