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487. GEOMO/RV:GEOMO (QCPE 290) with Additional
Calculation of Rotational- Vibrational Molecular
Properties (CDC Version of QCPE 350)
by G. D. Schmidling, Department of Chemistry, Brooklyn College of the City University of New York, Brooklyn, New York 11210 Converted by R. Voets and J. P. Franois, Department of Chemistry, Limburgs Universitair Centrum, B-3610 Diepenbeek, Belgium This system is a CDC version of QCPE 350, which was itself originally developed from QCPE 290 (GEOMO) by D. Rinaldi. This program possesses the capabilities of QCPE 290 in that it can calculate optimized geometries, energies, charge distributions, etc. In addition, it can calculate force constants, vibrational frequencies, zeta constants, B rotational constants, alpha constants, mean-square amplitudes of vibration and k values. FORTRAN V (CDC CYBER) Lines of Code: 11,000 |