DFT/ab initio calcs on tungsten

From: george (+ at +) archimedes.cray.com (George Fitzgerald)
Subject: DFT/ab initio calcs on tungsten
Date: Tue, 20 Jul 93 08:54:35 CDT

 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 (+ at +) gravity.cray.com