geom2zmat

Tool for converting geometries to zmatrix FDF format. Currently supports XV, xyz, fdf, ANI, and mkl. (fdf support limited to Ang, cartesian coord)

usage:

geom2zmat [-h] [-F FIRST] [-L LAST] [-x A1] [-y A2] [-z A3] GIN GOUT

positional arguments:

GIN Input geometry file GOUT Output zmat-fdf filename

optional arguments:

-h, --help

show this help message and exit

-F FIRST, --first FIRST

First atom in Z-matrix range (default: 1)

-L LAST, --last LAST

Last atom in Z-matrix range (default: 1)

-x A1, --A1 A1

Repeat unitcell along lattice vector A1

-y A2, --A2 A2

Repeat unitcell along lattice vector A2

-z A3, --A3 A3

Repeat unitcell along lattice vector A3