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