From theresa@si.fi.ameslab.gov  Mon Nov  2 04:25:35 1992
From: theresa@si.fi.ameslab.gov (Theresa Windus)
Subject: ECPs in GAMESS
To: chemistry@ccl.net ()
Date: Mon, 2 Nov 92 10:25:35 CST


Fellow Netters:
  GAMESS (the US version now at Iowa State) currently has analytic energies and
first derivatives and numerical second derivatives for ECP calculations.  The
numerical second derivatives (as has been mentioned previously) can take a 
large amount of time for large molecules.  One solution to this problem that
is now implemented into GAMESS is to run the calculation in parallel.  GAMESS
can execute in parallel on many different parallel machines (ones with at least
8 MB of memory) including an Ethernetwork of Unix machines.  We are very
excited about the results we have seen using networks of Unix machines for
parallel.  If you have more questions about this, please feel free to contact
either me or Mike Schmidt (mike@si.fi.ameslab.gov).

Theresa Windus
Department of Chemistry
Iowa State University
Ames, IA  50011

e-mail: theresa@si.fi.ameslab.gov