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629. KICO: Kinetic Constants Calculation Program
by Camelia Muñoz-Caro and Alfonso Niño, E. U. Informática de Ciudad Real, Universidad de Castilla-La Mancha, Ronda de Calatrava s/n, 13071 Ciudad Real, Spain KICO (KInetic COnstants calculation program) is a software tool designed to obtain the kinetic part of the molecular Hamiltonian for internal motions. The program evaluates the vibrational-rotational G matrix1 (which represents the kinetic energy corresponding to the overall rotation and vibrations of the molecule). the internal coordinates are defined as bond lengths, bond angles and dihedral angles through the Z matrix. Dummy atoms are identified with chemical symbol X, and deuterium is identified with chemical symbol D. The program calculates the Cartesian coordinates, the inertial tensor and the principal inertial moments and axis. It obtains the atomic coordinates referred to the center of mass coordinates using the principal axis system.The program is particularly useful for obtaining the kinetic constants of large amplitude vibrations such as internal rotation, inversion or ring puckering. _________ Reference: 1. M. A. Harthcock and J. Laane, J. Phys. Chem., 89, 4231-4240 (1985). Lines of Code: 1609 FORTRAN 77 (SUN, IBM RS/6000, etc.) |