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QCPE

THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

QCPE
Main / Catalog / Section09


135. MBLD: Standard Geometric Models and Cartesian Coordinates of Molecules

by M. S. Gordon, Department of Chemistry, Iowa State University, Ames, Iowa 51334 and J. A. Pople, Carnegie- Mellon University, Pittsburgh, Pennsylvania 15213

This program builds a standardized geometric model of a molecule. It calculates the Cartesian coordinates of all atoms in a molecule using standard values of bond lengths, angles, and dihedral angles implicit in the program. Additionally, options are available which allow the user to choose his own geometric parameters.

FORTRAN IV Lines of Code: 2352 Recommended Citation: M. S. Gordon and J. A. Pople, QCPE 11, 135 (1969).


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