XC_KERNEL

The xc kernel to use (CAREFUL: xc kernel here refers to kernels that are not derived from an xc functional, but rather are modelled directly. This kernel will be used in a TDDFPT calculation. Cannot be combined with XC_FUNCTIONAL or XC_POTENTIAL. [Edit on GitHub]

Keywords

SECTION_PARAMETERS
C_CAA
C_CAB
C_XAA
GAMMA
PARAMETER
SCALE_C
SCALE_X

Keyword descriptions

SECTION_PARAMETERS: enum = NONE 

Lone keyword: NONE

Usage: &XC_KERNEL LDAfxc

Valid values:

PADEFXC Fxc based on LDA PADE approximation
LDAFXC Fxc based on LDA functionals
GGAFXC Fxc model from fit to PBE functional
NONE NONE

Selection of kernel functionals. [Edit on GitHub]

C_CAA: real[3] = 1.70000000E-001 2.35000000E+000 -2.55000000E+000 

Usage: C_CAB

B97 C parameters for opposite spin correlation. [Edit on GitHub]

C_CAB: real[3] = 1.00000000E+000 7.50000000E-001 -4.60000000E+000 

Usage: C_CAB

B97 C parameters for same spin correlation. [Edit on GitHub]

C_XAA: real[3] = 1.00000000E+000 6.30000000E-001 9.40000000E-001 

Usage: C_XAA

B97 C parameters for exchange [Edit on GitHub]

GAMMA: real[3] = 4.00000000E-003 6.00000000E-003 2.00000000E-001 

Usage: GAMMA

B97 GAMMA parameters [gx, gab, gaa] [Edit on GitHub]

PARAMETER: real

Usage: PARAMETER ..

List of parameters specific to the kernel function [Edit on GitHub]

SCALE_C: real = 1.00000000E+000 

Usage: SCALE_C 0.2

Scaling parameter for correlation kernel. [Edit on GitHub]

SCALE_X: real = 1.00000000E+000 

Usage: SCALE_X 0.2

Scaling parameter for exchange kernel. [Edit on GitHub]