DFTD4(1)
========
:doctype: manpage

NAME
----
dftd4 - performs DFT-D4 calculations to obtain dispersion energies
        and its derivatives

SYNOPSIS
--------
*dftd4* ['OPTIONS'] 'FILE' ['OPTIONS']

DESCRIPTION
-----------
The dftd4(1) program calculates the dispersion energy based on
the molecular geometry from 'FILE'. 'FILE' is either valid a
valid Turbomole formatted coordinate file or a XMOL file.

OPTIONS
-------
*-c, --chrg* 'INTEGER'::
     Set charge to molecule
     overrides charge in .CHRG file

*-f, --func* 'FUNCTIONAL'::
     Dispersion correction for specified DF method

*--zeta* 'GAMMA_A' 'GAMMA_C'::
     development feature (experimental)

*--wfactor* 'W_FACTOR'::
     development feature (experimental)

*--param* 'S6' 'S8' 'A1' 'A2'::
     use this damping parameters for energy calculation

*--s10* 'S10'::
     use C10 coeffients in dispersion energy (not recommended, default=0.0).
     C10 coeffients are very large and can lead to spurios dispersion energies,
     this factor should not be used without any extensive testing

*--mbdscale* 'S9'::
     scale the many-body dispersion energy (default=1.0), this might be
     handy for e.g. RPA based double hybrid density functionals which can
     capture many-body dispersion by themselves

*-2, --nomb*::
     Just pairwise dispersion energy (not recommended)

*-3, --abc*::
     Use approximate zero-damped ATM term (default)

*-m, --mbd*::
     Use exact RPA-like many-body dispersion energy. This is recommended
     for large systems as energy corrections (note that D4-MBD and D4-ATM
     use different damping parameters)

*-g, --grad*::
     prints analytical gradient to file

*--orca*::
     Enter compatibility mode for ORCA

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

*--toml*::
     Serialize all results as TOML (dftd4.toml)

*--tmer*::
     Force tmer2++ compatible .EDISP printout

*--molc6*::
     Print molecular C6-coeffient and polarizability

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

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

*--license*::
     Prints GPL

*--version*::
     Prints version number

*-s, --silent*::
     Clutters the screen less

*-v, --verbose*::
     be verbose

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

EXIT STATUS
-----------
*0*::
   Success

*128*::
   Failure

BUGS
----
Please report any bugs to the xtb-mailing list <xtb@thch.uni-bonn.de>

AUTHOR
------
DFT-D4 is part of the TB project of S. Grimme. The DFT-D4 method
was developed and implemented by E. Caldeweyher and S. Ehlert.

RESOURCES
---------
Main web site: <http://grimme.uni-bonn.de>

COPYING
-------
Copyright \(C) 2015-2019 S. Grimme. For non-commerical, academia use only.
