Subject: COMP CHEM ON THE PC

From: "E. Lewars" <[email-masked]>
Date: Thu, 11 Aug 1994 10:59:41 -0400

Andrew Smith asked about programs for comp chem on the PC.  He will already
have seen recommendations for HyperChem, MOPAC and AMPAC.  I might add to 
these an MM and an ab initio package.  The molecular mechanics program 
PCMODEL ismade by Serena Software, Box 3076, Bloomington, IN 47402-3076,
(812)333-0823. This has a nice GUI and will generate MOPAC input files
from mouse-drawn-MM-minimized structures, and will also display MOPAC
structures, which may be queried for bond length etc.  PC model cost ca.
$400 a couple years ago.  An ab initio program for the PC is Gaussian 92
for Windows, which is the complete G92 package for the 486 (386??) PC.  I
think it has no GUI itself, but can be used with a visualizing program like 
HyperChem, or maybe PCMODEL.  G92 for WINDOWS is 
ca. $650.  MOPAC and the pre-GUI AMPAC may be available at nominal cost 
from QCPE.
Errol Lewars
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