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292. ATCOOR2: A Modification of ATCOOR (QCPE 250)
by Morris Bader, Department of Chemistry, Moravian
College, Bethlehem, Pennsylvania 18018
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 DIMENS, BANGLE and DANGLE
provide for calculations of designated interatomic
distances, bond angles, and dihedral angles,
respectively, either to verify the coordinates and
assignments of the main program or to obtain additional
geometric data. Subroutine DIPOLE computes molecular
dipole moment as the vector sum of bond moments. The
bond moments are automatically calculated internally
from a table of Pauling electronegativities. The
program can handle internally the elements carbon,
hydrogen, oxygen, nitrogen, sulfur, fluorine, chlorine,
bromine, and iodine. Only slight modifications are
required to increase this list. The subroutine MOMENT
automatically calculates the molecular weight from a
table of atomic wieghts of the elements listed above,
the moment of inertia tensor, the principal moments of
inertia, the center of mass of the system, and points
out the rotational geometric configuration of the
molecule. ATCOOR2 is written in standard FORTRAN IV
and runs on an 8 Kb IBM 1130 in normal precision (7-
decimal digit accuracy).
FORTRAN IV (IBM 1130)
Lines of Code: 651
Recommended Citation: M. Bader, QCPE 11, 292 (1975).
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