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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). |