Subject: Using valence double zeta basis in MOLPRO94?

From: Masakatsu Ito <[email-masked]>
Date: Mon, 11 Sep 1995 16:02:02 +0900

Dear colleagues,

  Can somebody out there give me some advice or sample inputs as
an example of how to define your own primitives and contractions
within the MOLPRO94 package?  I want to use Dunning/Hay "valence
double zeta" basis set (T.H.Dunning, Jr., P.J.Hay Chapter 1 in 
"Methods of Electronic Structure Theory", H.F.Schaefer III, Ed.
Plenum Press, N.Y. 1977, pp 1-27). MOLPRO basis set library does not
include this basis set, so I have to define the primitives and 
contractions. There is no example of this kind in the manual, 
although the syntax for contracted set definitions is described 
in chapter 10.
 Thanks in advance.

Masakatsu Ito
Department of Structual Molecular Science
The Graduate University for Advanced Studies
Tel 81(Japan)-52-789-3656
Fax 81(Japan)-52-789-3551
E-mail [email-masked]