The following script calculates atomic polarizabilities from the output of the AIM programm GDMA (J. Chem. Phys. 124 (2006), 024111).
To use the script,
conduct six single point calculations with electric fields in the positive and negative x, y and z-direction.
Proposed strength: 0.0008 au.
Save the wavefunction to formated checkpoint files 'fchk'.
Run GDMA on all six checkpoint files to obtain atomic dipoles.
Then, execute the python script using python3.
The script will ask you for the location of the GDMA output files, and the connectivity of the atoms in the molecule.
The calculation of the polarization and charge transfer contribution to the atomic polarizability will then be calculated automatically.
A more detailed description of the use of the script, as well as the theories behind it can be found in
PCCP 20 (2018), 8554 and
PCCP 20 (2018), 10992
and the respective supplementary materials. Please cite these references when using the script.
Tutorial
To get started you may be interested in a step by step manual which can be downloaded here.
Imprint:
(as stipulated by Austrian law, MedienG 2005):
S. Boresch / C. Schröder,
Institut für Computergestützte Biologische Chemie,
Währinger Strasse 17, 1090 Wien, Austria
The following script calculates atomic polarizabilities from the output of the AIM programm GDMA (J. Chem. Phys. 124 (2006), 024111).
To use the script,
