From george@archimedes.cray.com  Tue Jul 20 03:54:35 1993
Date: Tue, 20 Jul 93 08:54:35 CDT
From: george@archimedes.cray.com (George Fitzgerald)
Message-Id: <9307201354.AA07629@archimedes.cray.com>
To: chemistry@ccl.net, dave@carbon.chem.csiro.au
Subject: DFT/ab initio calcs on tungsten


Dear Netters,

In response to inquiries about DFT computations on heavy elements, 
I would like to add a few points about DGauss.  DGauss now incorporates
relativistic pseudopotentials, as described in J Chem Phys 98, 
8710 (1993).  This extends DGauss functionality to all atoms excpet
the La and Ac series.

However, this project was funded by our UniChem consortium, and so 
the code will not be available to non-constrium members until the 
next release in 4Q 93. 

Interested persons can contact me for additional information.

George Fitzgerald
Cray Research, Inc.
george@gravity.cray.com