# 6.4.1.4.9. molpol

Tool to scale distributed polarisibilites to DFT polarisibilites The following table contains the defaults input options for the calculator, The default OPTIONAL means this option is switched off, if no input is given. REQUIRED arguments have to be specified, otherwise an error is thrown.

Property Name | Default Value | Description | Valid Input
--- | --- | --- | ---
polar.tolerance_energy | 5e-5 | if energy difference for this region is below this value it is considered converged | float+
polar.tolerance_dipole | 5e-5 | convergence for interior iterations to converge polarisation response, solving linear syste, | float+
polar.max_iter | 500 | Maximum number of iterations for interior iteration |
polar.exp_damp | 0.39 | Thole sharpness parameter |
job_name | system | Input file name without extension, also used for intermediate files |
input | OPTIONAL | mps to read from, otherwise use job_name |
output | OPTIONAL | File to write mps and polarisation to |
mode | qmpackage | Read the polar target from a file or a qmpackage logfile | file qmpackage
target_polarisability | OPTIONAL | should have this format: pxx pxy pxz pyy pyz pzz |
qmpackage | orca | qmpackage name if mode is qmpackage | orca
logfile | system.log | logfile of qmpackage to read Target polarisability from if mode is qmpackage |
tolerance | 1e-4 | convergence tolerance | float+
iterations | 100 | maximum number of iterations | int+

Note

An xml file containing the defaults for the molpol calculator can be created via -p molpol -o FILENAME command line options `