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QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section09
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496. POLYMODE: Vibrational Energies for Coupled
Anharmonic Oscillators
by Hubert Romanowski and Joel M. Bowman, Department of
Chemistry, Illinois Institute of Technology, Chicago,
Illinois 60616
POLYMODE is a program to calculate vibrational
eigenenergies and eigenvectors by variational CI method
for up to 10 coupled anharmonic oscillators. The
calculations in either normal coordinates with the full
Watson Hamiltonian (J=O), i.e., with vibration-rotation
(Coriolis) interaction for nonrotating molecules, or in
internal coordinates with constant G-matrix, may be
performed in uncoupled anharmonic oscillators bases
and/orinvibrationalself-consistent-field
(VSCF)/virtual bases. The primitive bases (modals) are
represented by linear combinations of harmonic
oscillator eigenfunctions (LCHO). The potential energy
is accepted in both types of coordinates in the form of
Taylor expansion up to quartic order.
FORTRAN 77 (VAX)
Lines of Code: 2527
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