|
178. XYZ: Geometry of Molecules
by William D. Gwinn, Department of Chemistry, University of California, Berkeley, California 94720 This program takes structural information, i.e., geometry of the molecule, in up to five different forms and finds a set of Cartesian coordinates for each atom. Calculates the moments of inertia and rotates the resulting coordinate system so that the products of inertia are zero. (The resulting coordinates so determined are relative to the center of mass of the molecule.)The rotational constants are then calculated in both megacycles and wavenumbers. FORTRAN IV (CDC 6000 Series) Lines of Code: 524 Recommended Citation: W. D. Gwinn, QCPE 11, 178 (1971). |