dftd4 - Man Page

dftd4 [run|param] [options] input

Takes an geometry input to calculate the D4 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.

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.

-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 (default: 6.0)

-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

--list,  --funcs,  -l

List all available functionals (keywords for -f, --func)