Subject: spin-orbital calculations...

From: <[email-masked]>
Date: Mon, 18 Dec 1995 22:42:08 -0500 (EST)

Hi, CCL members:

I want to calculate spin-orbital coupling between several excited states. 
Does any one know which program could handle this in a reasonable way. I 
know Gaussian94 and GAMESS can do the job. For G94, it can only handle 
stateaverage CAS, I think. And I don't really like it 'cause symmetry is 
not implemented at all. (No offense:-)  For GAMESS, I'm not sure yet, but 
it seems to me that it can only handle single-ref CI. What I need is a 
program can do S.O. on MRD-CI level, (or other good method for excited 
state, say, EOM-CC?) any help or suggestion will be apprecaited.

Thanks, I'll summerize later.

Have a nice day, to all of u.

______________________________________________________________

Qiang Cui
Dept. of Chem. Emory Univ.         508 Webster Dr. Apt.#2
Atlanta, GA 30322.                 Decatur, GA 30033.
(404)-727-2381                     (404)-636-6149

http://tswww.cc.emory.edu/~qcui
______________________________________________________________