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

• structure

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.