HYB_GGA_XC_X3LYP

X3LYP [Edit on GitHub]

Keywords

SECTION_PARAMETERS
SCALE
_A0
_AC
_AX
_AX1
_AX2

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]

_A0: real = 2.18000000E-001: fraction of HF exchange [Edit on GitHub]

_AC: real = 8.71000000E-001: fraction of VWN correction [Edit on GitHub]

_AX: real = 7.09000000E-001: fraction of XLYP gradient correction [Edit on GitHub]

_AX1: real = 7.65000000E-001: weight of B88 enhancement in XLYP exchange [Edit on GitHub]

_AX2: real = 2.35000000E-001: weight of PW91 enhancement in XLYP exchange [Edit on GitHub]