s-dftd3.1.adoc

s-dftd3(1) Manual Page

Name

s-dftd3 - Simple reimplementation of the DFT-D3 dispersion model

Synopsis

s-dftd3 [options] input

Description

Takes an geometry input to calculate the D3 dispersion correction. Periodic calculations are performed automatically for periodic input formats Specify the functional to select the correct parameters.

Options

-i, --input format

Hint for the format of the input file

--bj method

Use rational (Becke-Johnson) damping function

--bj-param list

Specify parameters for rational damping, expected order is s6, s8, a1, a2 (requires four arguments)

--zero method

Use zero (Chai-Head-Gordon) damping function

--zero-param list

Specify parameters for zero damping, expected order is s6, s8, rs6 (requires three arguments)

--bjm method

Use modified rational damping function

--bjm-param list

Specify parameters for rational damping, expected order is s6, s8, a1, a2 (requires four arguments)

--zerom method

Use modified zero damping function

--zerom-param list

Specify parameters for modified zero damping, expected order is s6, s8, rs6, beta (requires four arguments)

--op method

Use modified zero damping function

--op-param list

Specify parameters for optimized power damping, expected order is s6, s8, a1, a2, beta (requires five arguments)

--atm

Use ATM three-body dispersion

--atm-scale s9

Use scaled ATM three-body dispersion

--db file

Load parameters from external data file

--noedisp

Disable writing of dispersion energy to .EDISP file

--json [file]

Dump results to JSON output (default: dftd3.json)

--grad [file]

Request gradient evaluation, write results to file (default: dftd3.txt), attempts to add to Turbomole gradient and gradlatt files

--property

Evaluate dispersion related properties

--pair-resolved

Calculate pairwise representation of dispersion energy

--citation [file]

Write citations as bibtex (default: dftd3.bib)

-v, --verbose

Show more, can be used multiple times

-s, --silent

Show less, use twice to supress all output

--version

Print program version and exit

--help

Show this help message