THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

by J. E. Nordlander, Department of Chemistry, Case Western Reserve University, Cleveland, Ohio 44106

ATCOOR computes Cartesian coordinates (right-hand frame) in angstroms for the atoms in any molecule from values of the bond lengths and a minimum set of bond angles and dihedral angles. Three optional subroutines, RELOC1, RELOC2 and RELOC3, allow reorientations of the molecule to facilitate inspection of coordinates. Subroutines DIMEN, BANGLE and DANGLE provide for calculations of designated interatomic distances, bond angles, and dihedral angles, respectively, either to verify the coordinate assignments of the main program or to obtain additional geometric data.

Subroutine DIPOLE computes molecular dipole moment as the vector sum of bond moments.

FORTRAN VI (UNIVAC 1108) Lines of Code: 363 Recommended Citation: J. E. Nordlander, QCPE 11, 250 (1974).