MGGA_XC_B97M_V

B97M-V exchange-correlation functional [Edit on GitHub]

Keywords

• SECTION_PARAMETERS

• SCALE

• _COS00

• _COS01

• _COS03

• _COS10

• _COS32

• _CSS00

• _CSS02

• _CSS10

• _CSS32

• _CSS42

• _CX00

• _CX01

• _CX02

• _CX10

• _CX11

Keyword descriptions

SECTION_PARAMETERS: logical = F

Lone keyword: T

Activates the functional. [Edit on GitHub]

SCALE: real = 1.00000000E+000

Scales this functional [Edit on GitHub]

_COS00: real = 1.00000000E+000

u^00 coefficient for opposite-spin correlation [Edit on GitHub]

_COS01: real = 1.57300000E+000

u^01 coefficient for opposite-spin correlation [Edit on GitHub]

_COS03: real = -6.29800000E+000

u^03 coefficient for opposite-spin correlation [Edit on GitHub]

_COS10: real = 2.53500000E+000

u^10 coefficient for opposite-spin correlation [Edit on GitHub]

_COS32: real = -6.42700000E+000

u^32 coefficient for opposite-spin correlation [Edit on GitHub]

_CSS00: real = 1.00000000E+000

u^00 coefficient for same-spin correlation [Edit on GitHub]

_CSS02: real = -1.85500000E+000

u^02 coefficient for same-spin correlation [Edit on GitHub]

_CSS10: real = -5.66800000E+000

u^10 coefficient for same-spin correlation [Edit on GitHub]

_CSS32: real = -2.04970000E+001

u^32 coefficient for same-spin correlation [Edit on GitHub]

_CSS42: real = -2.03640000E+001

u^42 coefficient for same-spin correlation [Edit on GitHub]

_CX00: real = 1.00000000E+000

u^00 coefficient for exchange [Edit on GitHub]

_CX01: real = 1.30800000E+000

u^01 coefficient for exchange [Edit on GitHub]

_CX02: real = 1.90100000E+000

u^02 coefficient for exchange [Edit on GitHub]

_CX10: real = 4.16000000E-001

u^10 coefficient for exchange [Edit on GitHub]

_CX11: real = 3.07000000E+000

u^01 coefficient for exchange [Edit on GitHub]