Subject: MOSOL

From: "James J. P. Stewart" <[email-masked]>
Date: Thu, 17 Feb 2000 05:58:10 -0700

Rolf Claessen  asked: did anyone here use MOSOL? Is it possible to 
calculate heats of formation in
the solid state with it? Is it more accurate than the CRYSTAL or the WIEN
code?

MOSOL could calculate heats of formation, but it was very slow, and not 
extensively used.  The problem was that, for large unit cells, the 
computational effort in sampling k-points in the Brillouin Zone was 
prohibitive.  There were also severe problems with the electrostatic 
potential calculation, that limited its use to polymers and a few simple 
solids.

An alternative approach, using only one point in the BZ, has been put into 
MOPAC.  Heats of formation for solids calculated using MNDO, AM1, PM3, 
etc., with MOPAC2000 have accuracies comparable to equivalent molecules.

Jimmy Stewart

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