DFTD4

dftd4 section [Edit on GitHub]

Keywords

Keyword descriptions

DAMPING

🔗

Type: enum
Default: RATIONAL

Description: Control the damping term of the correction D4 and all parameters associated to the correction [Edit on GitHub]

Valid values:

  • RATIONAL

  • MRATIONAL

  • MZERO

  • ZERO

  • OPTIMIZEDPOWER

DAMPING_VALUES

🔗

Type: enum
Default: AUTO

Description: Use the default values for the damping term if set to auto. If set to manual then the parameters section should be included [Edit on GitHub]

Valid values:

  • AUTO

  • MANUAL

METHOD

🔗

Type: enum
Default: NONE

Description: name of the xc functional that determinates the default parameters. It should match the XC functional from libxc [Edit on GitHub]

Valid values:

  • NONE

  • HF

  • P_AM05

  • P_BLYP

  • BPBE

  • BP

  • BPW

  • LB94

  • MPWLYP

  • MPWPW

  • OLYP

  • OPBE

  • PBE

  • RPBE

  • REVPBE

  • PW86PBE

  • RPW86PBE

  • PW91

  • PWP

  • XLYP

  • B97

  • TPSS

  • REVTPSS

  • SCAN

  • RSCAN

  • R2SCAN

  • R2SCANH

  • R2SCAN0

  • R2SCAN50

  • R2SCAN_3C

  • WR2SCAN

  • R2SCAN0_DH

  • R2SCAN_CIDH

  • R2SCAN_QIDH

  • R2SCAN0_2

  • PR2SCAN50

  • PR2SCAN69

  • KPR2SCAN50

  • WPR2SCAN50

  • B1LYP

  • B3LYP

  • BHLYP

  • B1P

  • B3P

  • B1PW

  • B3PW

  • O3LYP

  • REVPBE0

  • REVPBE38

  • PBE0

  • PWP1

  • PW1PW

  • MPW1PW

  • MPW1LYP

  • PW6B95

  • TPSSH

  • TPSS0

  • X3LYP

  • M06

  • M06L

  • MN12SX

  • B97D

  • LH07TSVWN

  • LH07SSVWN

  • LH12CTSSIRPW92

  • LH12CTSSIFPW92

  • LH14TCALPBE

  • LH20T

  • B2PLYP

  • B2GPPLYP

  • MPW2PLYP

  • PWPB95

  • DSDBLYP

  • DSDPBE

  • DSDPBEB95

  • DSDPBEP86

  • DSDSVWN

  • DODBLYP

  • DODPBE

  • DODPBEB95

  • DODPBEP86

  • DODSVWN

  • PBE0_2

  • PBE0_DH

  • DFTB_3OB

  • DFTB_MIO

  • DFTB_PBC

  • DFTB_MATSCI

  • DFTB_OB2

  • B1B95

  • PBESOL

  • MPWB1K

  • MPW1B95

  • HSE03

  • HSE06

  • HSE12

  • HSE12S

  • HSESOL

  • REVTPSSH

  • GLYP

  • REVPBE0DH

  • REVTPSS0

  • REVDSDPBEP86

  • REVDSDPBE

  • REVDSDBLYP

  • REVDODPBEP86

  • B97M

  • WB97M

  • WB97M_REV

  • WB97

  • WB97X_2008

  • WB97X

  • WB97X_REV

  • WB97X_3C

  • CAMB3LYP

  • CAMQTP01

  • LCBLYP

  • LCWPBE

  • LCWPBEH

THREE_BODY

🔗

Type: logical
Default: T
Lone keyword: T

Description: Include the three-body dispersion in the calculations [Edit on GitHub]