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350. GEOMO/RV:GEOMO (QCPE 290) with Additional
Calculation of Rotational-Vibrational Molecular
Properties
by D. Schmidling, Department of Chemistry, Brooklyn College of the City University of New York, Brooklyn, New York 11210 This is a modified version of GEOMO: A System of Programs for the Quantitative Determination of Molecular Geometries and Molecular Orbitals (QCPE 290). In addition to geometry optimization, the program calculates force constants, vibrational frequencies, zeta constants, B rotational constants, alpha constants, mean square amplitudes of vibration, and k values. Calibrations for MINDO/3 and a timing routine have been added. Minor modifications have been made in the main body of the GEOMO program to facilitate these additions. FORTRAN IV (IBM 360/370) Lines of Code: 11,038 Recommended Citation: D. Schmidling, QCPE 11, 350 (1978). |