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257. Symmetry Determination Program
by George Howat and Zelek S. Herman, Quantum Chemistry
Group, University of Uppsala, Uppsala, Sweden
This program determines the symmetry of a molecular
orbital by examining the transformation properties of
the s orbitals in the LCAO representation of the
molecular orbital. The algorithm for doing this is
based on the properties of the character projection
operator (P. LO(o,¼)wdin, Rev. Mod. Phys., 39, 259
(1957) and is described in George Howat and Zelek S.
Herman, "A Note on the Determination of the Symmetries
of Molecular Orbitals," Technical Note No. 384, Quantum
Chemistry Group, University of Uppsala, Uppsala,
Sweden. For meaningful results to be obtained, the s-
orbital coefficients must not all be zero.
There are a number of checks for internal consistency
at various stages of the program. As written, the
program can be used for molecules belonging to point
groups having as many as forty different symmetry
operations. This means that the program is applicable
for all of the common finite point groups with the
exception of the icosohedral group; nevertheless, the
program can be easily modified to treat the icosohedral
group as well.
FORTRAN IV
Lines of Code: 400
Recommended Citation: G. Howat and Z. S. Herman, QCPE
11, 257 (1974).
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