The \(polar\) program calculates molecular polarizabilities from atomic coordinates only, based on van Duijnen/Swart's modification of Thole's model, Jensen's model, or more recent (unpublished) models.

Relevant papers

10.1021/jp980221f
10.1039/c4tc02060j
10.1021/jp1049765

Usage

How to set up the input

Example input/output files

• prediction of polarizability for a new molecule
• fitting of atomic polarizabilities to molecular one
• fitting of atomic pol.s and gaussian exponents with ithole=3

Inputfile

• ① Options should be placed on the first line, which can be extended with additional lines by specifying an ampersand '&' at the end of line(s).
• ② The molecular data should start with a line for each molecule that starts with \(MOLECULE\), followed by up to six real values (vide infra) and the name of the molecule. If only one real value is given, it is used for the reference molecular polarizability; if three values are given, then these are used as the reference (X, Y, Z) components of the molecular polarizability; if six values are given, then these are used for the 3x3 molecular polarizability tensor (XX, XY, YY, XZ, YZ, ZZ).
• ③ Then for each atom in the molecule a (free formatted) line with the X, Y and Z coordinate (in Bohrs if \(iunit\) = 0, in Angstroms if \(iunit\) = 1).