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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). |