Subject: Putting New Parameters into MOPAC

From: "James J. P. Stewart" <[email-masked]>
Date: Tue, 28 Jan 1997 08:24:05 -0700

When new parameters are added to the BLOCK DATA file in MOPAC,
the source of the parameters should be supplied as well.

MOPAC uses the presence of the reference as evidence for the
parameters - specifically, the blank space at the start of the line.

MOPAC93 is NOT designed to handle 'd' orbitals for any method.  There
is a single 'd' orbital element - Ti - but it is intended for use in
demonstrating Russel-Saunders coupling only.  That is, it is qualitative,
not quantitative.

Jimmy Stewart
James J. P. Stewart
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