Provided by: psi3_3.4.0-6build2_amd64 
NAME
geom - analyzes a molecular geometry input in Cartesian coordinates.
DESCRIPTION
The program geom reads a set of Cartesian coordinates and determines from them the bond distances (Bohr
and angstrom), bond angles, torsional angles, out-of-plane angles (optional), moments of inertia, and
rotational constants.
FILES REQUIRED
input.dat - Input file
and one of the following:
geom.dat - geometry file
file11.dat - PSI-format geometry/gradient file
FILES GENERATED
geom.out - file containing the analysis
INPUT OPTIONS
The geom program has the following options:
-h Print help information (these options).
-aces [filename]
Read the input in an ACES output format, with each line consisting of atomic symbol, atomic
number, and Cartesian coordinates (in Bohr). The optional argument is the name of the geometry
input file, which defaults to geom.dat.
-qchem [filename]
Read the input in an QCHEM output format, with each line consisting of the atom number, the atomic
symbol, and Cartesian coordinates (in Angstroms). The optional argument is the name of the
geometry input file, which defaults to geom.dat.
-xyz [filename]
Read the input in an XYZ output format. The first line contains the number of atoms and the
second line is a comment line. Subsequent lines each contain the atomic symbol and Cartesian X Y
and Z coordinates (in Angstroms). The optional argument is the name of the geometry input file,
which defaults to geom.dat.
-oop Print out-of-plane angles, where the angle a-b-c-d is defined as the angle formed by the vector a-
d and the plane defined by atoms b, c, and d.
DO_OOP = boolean
Same as command-line switch -oop described above.
ISOTOPES = matrix of reals/strings
Used to specify masses to be used in the calculation of the center of mass and rotational
constants. One array is provided for each isotopomer to be calculated. The arrays can mix
floating point numbers with strings which designate isotopes. If this array is not given and
file11.dat is present, then the masses will be obtained by converting the atomic numbers in
file11. If masses are not given by ISOTOPES or by file11, then no mass-related quantities will be
calculated.
-g [filename]
Read Cartesian coordinates from a file other than file11.dat. If a filename is not given, the
default is geom.dat. The alternative file is assumed to be in a format similar to that of PSI's
geom.dat. Since such files do not contain atomic numbers, the moments of inertia and rotational
constants are not calculated if this option is used.
READ_GEOM = boolean
This option in input.dat tells geom to read the geometry from geom.dat in the PSI geom.dat format.
-a Print parameters for all pair distances.
PRINT_ALL_DIST = boolean
Same as -a flag described above.
-d distance
Only print parameters involving pairs of atoms which are less than distance bohr apart (default
value is 4.0 bohr).
PRINT_DISTANCE = value
Same as -d flag described above.
-angstrom
The input coordinates are in angstroms, not bohr.
ANGSTROM = boolean
If TRUE, the input coordinates are in angstroms instead of bohr. The default is FALSE.
The following example is for calculating the geometrical information for water with several
different isotopes. The geometry is read from geom.dat rather than from file11.dat.
geom: (
read_geom = true
isotopes = (
(O H H)
(O D D)
(O18 1.007825 1.007825)
) )
5 June, 1998 geom(1)