11.4.1.4.9. 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
polar.cr_width	0.7	Charge-response segments (chargeresponse_ files in the map file): width s of their Gaussian induced charges and dipoles, density ~ exp(-r^2/s^2), for the couplings between molecules and with the QM region. Not used by Thole segments	float+
polar.cr_dipole_damping	gaussian	Charge-response segments: dipole-dipole coupling between molecules when one site is a charge-response site; gaussian: Gaussian dipoles of width cr_width; thole: Thole damping with exp_damp	gaussian thole
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 (polarizability tensor in the ORCA log) or xtp (the orb file of an xtpdft run with dftpackage.xtpdft.polarizability=true)	orca xtp
logfile	system.log	logfile of qmpackage to read Target polarisability from if mode is qmpackage (for xtp the orb file)
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 `