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d3

Grimme's D3 dispersion correction. It can be a top level global command by providing the structure subcommand to obtain the D3 energy of a structure.

d3(
structure( molecule = water )
functional = PBE
)

It can be used inside dft() to specify the D3 functional if it has not been automatically linked. This command can appear in the global context.

Subcommands

Options

functional

Name of functional to use for the D3 paramaters.

  • The type is string-lowered
  • There is no default value.
  • The value must be one of:
    • SLATER
    • DIRAC
    • BLYP
    • BP
    • B97D
    • REVPBE
    • PBE
    • PBESOL
    • RPW86PBE
    • RPBE
    • TPSS
    • B3LYP
    • PBE0
    • HSE06
    • REVPBE38
    • PW6B95
    • TPSS0
    • B2PLY
    • PWPB9
    • B2GPPLY
    • PTPS
    • HF
    • MPWLYP
    • BPBE
    • BHLYP
    • TPSSH
    • PWB6K
    • B1B95
    • BOP
    • OLYP
    • OPBE
    • SSB
    • REVSSB
    • OTPSS
    • B3PW91
    • REVPBE0
    • PBE38
    • MPW1B95
    • MPWB1K
    • BMK
    • CAMB3LYP
    • LCWPBE
    • M05
    • M052X
    • M06L
    • M06
    • M062X
    • M06HF
    • HCTH120
    • wB97X
    • none
name

Specify the name of a set of results.

This option is deprecated.

  • The type is string
  • There is no default value.
print_level

Print level.

  • The type is int
  • There is no default value.
  • The value must be one of:
    • -2 - No output
    • -1 - Minimum output
    • 0 - Output that doesn't scale with system size
    • 1 - Output that scales linearly with system size
    • 2 - (Debugging) output that scales quadratically with system size
    • 3 - (Debugging) output that scales cubically with system size
s6

Scaling factor of the r^-6 dispersion energy

  • The type is real
  • There is no default value.
s8

Scaling factor of the r^-8 dispersion energy

  • The type is real
  • There is no default value.
sr6

Scaling factor of the damping cutoff radii in the r^-6 dispersion energy

  • The type is real
  • There is no default value.
sr8

Scaling factor of the damping cutoff radii in the r^-8 dispersion energy

  • The type is real
  • There is no default value.