dftd4 - Generally Applicable Atomic-Charge Dependent London Dispersion Correction.
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
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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
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Set charge to molecule, overrides charge in .CHRG file
- -f, --func functional
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Dispersion correction for specified density functional method
- --param s6 s8 a1 a2
-
use this damping parameters for energy calculation
- --mbdscale s9
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scale the many-body dispersion energy (default=1.0)
- --zeta real real
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Adjust charge scaling height and charge scaling steepness (default: 3.0 and 2.0)
- --wfactor real
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Adjust weighting factor for the Gaussian interpolation (default: 6.0)
- -g, --grad [file]
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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
.EDISPfile - --property
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Print atomic properties and molecular C6-coefficient
- --pair-resolved
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Calculate pairwise representation of dispersion energy
- --version
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Prints version number and citation
- --citation
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Prints references for DFT-D4 method
- --license
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Prints licensing information
- -v, --verbose
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Show more, can be used multiple times
- -s, --silent
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Show less, use twice to supress all output
- -h, --help
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Show this message