Subject: Large rotations in CASSCF

From: "Nguyen Nam Anh" <[email-masked]>
Date: Thu, 15 Jul 1999 02:12:38 -0400

Dear experts,

I'm doing CASSCF calculations using G94 and getting  several warning messages
of this type:

 WARNING! : large rotation  I  J  =          110           5
 Step scaled by    7.0061957246605036E-02

Often the job ends up not being converged.

What does the warning message mean? Is there a way around to overcome this
difficulty

Thank you very much

-- 
Nguyen Nam Anh   Quebec, Canada
E-mail: [email-masked]
WWW: http://promethium.chm.ulaval.ca/~anh/