ECPs in GAMESS

From: theresa (- at -) si.fi.ameslab.gov (Theresa Windus)
Subject: ECPs in GAMESS
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 (- at -) si.fi.ameslab.gov).
 Theresa Windus
 Department of Chemistry
 Iowa State University
 Ames, IA  50011
 e-mail: theresa (- at -) si.fi.ameslab.gov