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347. SAF: Symmetry-Adapted Functions or Cubic Harmonics
for Molecules of Octahedral (Oh) or Tetrahedral (Td)
Symmetry
by Kenneth Fox and Burton J. Krohn, Los Alamos Scientific Laboratory, University of California, Los Alamos, New Mexico 87545 This program computes numerical values of expansion coefficients for symmetry-adapted functions (cubic harmonics) for spherical-top molecules in (finite) basis sets of angular-momentum eigenfunctions. The algorithm incorporates the algebra of group-theoretical idempotent projection operators and nil potent transfer operators, and the decomposition of real symmetric idempotent matrices by means of Cholesky factorization. FORTRAN IV (CDC 6000/7000 series) Lines of Code: 1616 Recommended Citation: K. Fox and B. J. Krohn, QCPE 11, 347 (1978). |