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208. COMPLY: Least-Square Refinement of a Compliant
Field
by B. I. Swanson, Chemistry Department, New York
University, Bronx, New York 10003 and Robert S.
Ottenger, TRW System Group, Redondo Beach, California
90277
COMPLY will least-squares refine a compliant field to
fit any, or all, of the four distinct types of
vibrational data (fundamental frequencies, mean-square
amplitudes of vibration, centrifugal distortion
constants, and Coriolis coupling constants). The
compliance constants can be refined to fit these
simultaneously, or the program may be used to calculate
fundamental frequencies, mean-square amplitudes of
vibration, centrifugal distortion constants, and
Coriolis coupling constants from a compliant field
without refinement.Auxiliary vibrational data
calculated by the program include eigenvector,
variance-covariance, correlation, Jacobian, mean-square
amplitude, force constant, and Coriolis matrices, as
well as potential energy distributions, eigenvectors,
and Cartesian displacement coordinates.
FORTRAN IV
Lines of Code: 2182
Recommended Citation:B. I. Swanson and R. S.
Ottenger, QCPE 11, 208 (1972).
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