Subject: MODELLING SOFTWARE FOR THE PC

From: "E. Lewars" <[email-masked]>
Date: Tue, 9 May 1995 12:57:05 -0400

1995 May 9

Michael Shokhen asked about modelling software for the IBM PC.  Here is some
software that will run on the PC and clones thereof:
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Hyperchem from [email-masked]  $995, supplementary package $495
Molecular mechanics, a variety of semiempirical (AM1, MNDO and others) routines,
and now ab initio.  Lots of graphics.

Gaussian for Windows from Gaussian Inc., [email-masked]   $750
Some semiempirical, mainly ab initio and density functional.  No graphics
of its own.

MOPAC; for info' on (almost) free and commercial versions, contact QCPE,
[email-masked] (can ask about email searching of their catalog);
Fujitsu, [email-masked]
Semiempirical.  No graphics of its own.

PCModel from Serena Software, [email-masked]   ca. $400
Molecular Mechanics.  You may find it helpful for visual input/output with
Gaussian and MOPAC.

I would inquire about programs for the PC that will give Gaussian and MOPAC
a graphical interface (the book "Exploring Chemistry with Electronic Structure
Methods", from Gaussian, has some info' on this).  C&EN, 1995 May 1, pp 36-
50 reports on various modelling programs, some of which will run on the PC.