Subject: Durand-Barthelat's ECP

From: [email-masked] (Jan Hrusak)
Date: Tue, 20 Sep 1994 19:18:50 +0100

On Sat, 17 Sep 1994, Amin Sutjianto wrote:

> 
> Hi Netters,
> 
> I would like to know whether Durand-Barthelat's effective core pseudo-
> potential basis set can be used in GAUSSIAN90. I would appreciate 
> very much if you could tell me how to prepare the input file.
> 

HI 

The Durand-Barthelat's ECP
can be used in the GAUSSIANxx code, since the analytical form is 
the same as for the Kraus, Stevens, Stoll etc. However, in the 
ECP routine of GAUSSIANxx are (contrary to GAMESS or MOLPRO) some
restrictions according to the power of (r) in the ECP expression
and so one has to check if the ECP parameters are read properly.
For some higher powers the program replace the (n) by 0. You have
also to read the Handbook for the correct handling of the Jacobi
term in the ECP.

Jan Hrusak
[email-masked]