This program calculates
from atomic coordinates only,
modification of Thole's model.
The program is written completely in FORTRAN 90.
This will produce the outputfile "inputfile.out".
The program is available for the following systems:
Example input/output files
Options should be placed on the first line (which can be extended to two lines
by giving as final item an ampersand '&').
Note: the full list of options can be found here.
Molecule data input
The molecular data should start with a line which :
Then for each atom in the molecule a (free formatted) line with
name, x-coord., y-coord. and z-coord.
(in Bohrs if IUNIT = 0, in Angstroms if IUNIT = 1).