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d3bj

Grimme's D3(BJ) dispersion correction. It can be a top level global command by providing the structure subcommand to obtain the D3BJ energy of a structure.

d3bj(
  structure(
    molecule = water
    )
  functional = PBE
)

It can be used inside dft() to specify the D3(BJ) functional.

dft(
structure(molecule=water)
xc = PBE
ao = DZP
d3bj(functional=PBE)
)
This command can appear in the global context.

Subcommands

Options

a1

R0 scaling factor in Becke-Johnson damping

  • The type is real
  • There is no default value.
a2

R0 constant in Becke-Johnson damping

  • The type is real
  • There is no default value.
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:
    • BP
    • BLYP
    • REVPBE
    • RPBE
    • B97D
    • PBE
    • RPW86PBE
    • B3LYP
    • TPSS
    • HF
    • TPSS0
    • PBE0
    • HSE06
    • REVPBE38
    • PW6B95
    • B2PLYP
    • DSDBLYP
    • DSDBLYPFC
    • BOP
    • MPWLYP
    • OLYP
    • PBESOL
    • BPBE
    • OPBE
    • SSB
    • REVSSB
    • OTPSS
    • B3PW91
    • BHLYP
    • REVPBE0
    • TPSSH
    • MPW1B95
    • PWB6K
    • B1B95
    • BMK
    • CAMB3LYP
    • LCWPBE
    • B2GPPLYP
    • PTPSS
    • PWPB95
    • HF_MIXED
    • HF_SV
    • HF_MINIS
    • B3LYP_631GD
    • HCTH120
    • DFTB3
    • PW1PW
    • PWGGA
    • HSESOL
    • HF3C
    • HF3CV
    • PBEH3C
    • 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.