Subject: Segmented Contractions: How To

From: "Fred P. Arnold" <[email-masked]>
Date: Thu, 23 Jul 1998 11:46:56 -0500 (CDT)

Hello,

This is probably a trivial question, but given an uncontracted gaussian 
basis set, what is the best way to go about constructing a segmented
contraction, suitable for use with standard programs such as GAMESS or
G94?  I have a medium(?) sized basis set for 4th row main-group elements
(Stromberg, A., et al., J. Comp. Chem., 1983, 4, 181), and I would like to
arrive at a suitable contraction so that it could be used with the DZ set
already present in GAMESS.

I realize that I can get a feel for which exponents should be in which
contractions by looking at the coefficients of the functions from an
uncontracted calculation, but I'm a bit stuck where to go next.

Thank you for your time.

						-Fred

                                        Frederick P. Arnold, Jr.  
 "...But if you give theorists enough   Advanced Research Systems     
  time, they can predict anything."     5640 S. Ellis Ave             
        Dr. M. S. Turner, U. Chicago.   Chicago, IL 60637