Polar program

This program calculates molecular polarizabilities from atomic coordinates only, based on van Duijnen/Swart's modification of Thole's model.
The program is written completely in FORTRAN 90.

Usage

polar inputfile

This will produce the outputfile "inputfile.out".

Download

The program is available for the following systems:

Example input/output files

Input parameters

Options should be placed on the first line (which can be extended to two lines by giving as final item an ampersand '&').

Parameters

  • afact
    A-factor in Thole's model
  • atpol(i)
    Atomic polarizability for atom i, where i can be either the element-nr (1 for H, 6 for C, etc.) or the element-name (H, C, etc.)
  • ithole
    2 for exponential screening (1 for linear screening)
  • iunit
    0 coordinates in Bohrs, 1 coordinates in Angstroms

Note: the full list of options can be found here.

Molecule data input

The molecular data should start with a line which :

  • should contain the key MOLECULE at positions 1 to 8
  • may contain a molecular polarizability value
  • may contain the molecule name as last entry

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).