= dftd4(1)
:doctype: manpage

== Name
dftd4 - Generally Applicable Atomic-Charge Dependent London Dispersion Correction.

== Synopsis
*dftd4* [run|param] [_options_] _input_


== Description

Takes an geometry input to calculate the D4(S) dispersion correction.
Periodic calculations are performed automatically for periodic input formats.
Reads .CHRG file (if present) from the same directory as the input.
Specify the functional to select the correct parameters.


== Commands

*run*::
     Evaluate dispersion correction on the provided input structure.
     Periodic calculations are performed automatically for periodic inputs
     If no command is specified run is selected by default.

*param*::
     Inspect damping parameters.


== Options: run

*-c, --charge* _integer_::
     Set charge to molecule,
     overrides charge in .CHRG file

*-f, --func* _functional_::
     Dispersion correction for specified density functional method

*--param* _s6_ _s8_ _a1_ _a2_::
     use this damping parameters for energy calculation

*--mbdscale* _s9_::
     scale the many-body dispersion energy (default=1.0)

*--zeta* _real_ _real_::
     Adjust charge scaling height and charge scaling steepness
     (default: 3.0 and 2.0)

*--wfactor* _real_::
     Adjust weighting factor for the Gaussian interpolation (only D4)
     (default: 6.0)

*-m, --model* _string_::
     use either standard D4 (default) or the smoothed D4S model

*--qmodel* _string_::
     use specific charge model (options: EEQ (default), EEQBC)

*-g, --grad* [_file_]::
     prints analytical gradient to file,
     write results to file (default: dftd4.txt),
     attempts to add to Turbomole gradient and gradlatt files

*--json* [_file_]::
     Serialize all results as JSON (dftd4.json)

*--noedisp*::
     Do not write dispersion energy in `.EDISP` file

*--property*::
     Print atomic properties and molecular C6-coefficient

*--pair-resolved*::
     Calculate pairwise representation of dispersion energy

*--version*::
     Prints version number and citation

*--citation*::
     Prints references for DFT-D4 method

*--license*::
     Prints licensing information

*-v, --verbose*::
     Show more, can be used multiple times

*-s, --silent*::
     Show less, use twice to supress all output

*-h, --help*::
     Show this message


== Options: param

*--list, --funcs, -l*::
     List all available functionals (keywords for *-f, --func*)
