THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

by Hanno Essen, Department of Chemistry, McMaster University, Hamilton, Ontario, Canada L8S 4M1

The most distinctive feature of this program is its capability of calculating Cartesian coordinates from input of triples of geometric parameters (distances, angles and dihedral angles) of a quite general class. Coordinates (which may be Cartesian, cylindrical or spherical) can also be used for input or obtained as output. Geometric parameters can be obtained as output either in Z-matrix form or as lists of distances or angles. Some editing of the arrays containing nuclear positions and charges is possible. The geometric operations translation, rotation and reflexion can be performed on all or subsets of the entered nuclei.

NOTE:This program is in FORTRAN 77 and uses the symbol (") as a delimiter for literal strings. It also uses the unspecified format for free field input.

FORTRAN 77 (PRIME FTN7 or CDC FTN5) Lines of Code: 1212