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

Type: enum
Default: NONE
Lone keyword: NONE
Usage: &XC_KERNEL LDAfxc

Description: Selection of kernel functionals.

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

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C_CAA

Type: real[3]
Default: 1.70000000E-001 2.35000000E+000 -2.55000000E+000
Usage: C_CAA

Description: B97 C parameters for opposite spin correlation.

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C_CAB

Type: real[3]
Default: 1.00000000E+000 7.50000000E-001 -4.60000000E+000
Usage: C_CAB

Description: B97 C parameters for same spin correlation.

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C_XAA

Type: real[3]
Default: 1.00000000E+000 6.30000000E-001 9.40000000E-001
Usage: C_XAA

Description: B97 C parameters for exchange

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GAMMA

Type: real[3]
Default: 4.00000000E-003 6.00000000E-003 2.00000000E-001
Usage: GAMMA

Description: B97 GAMMA parameters [gx, gab, gaa]

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PARAMETER

Type: real[ ]
Usage: PARAMETER ..

Description: List of parameters specific to the kernel function

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SCALE_C

Type: real
Default: 1.00000000E+000
Usage: SCALE_C 0.2

Description: Scaling parameter for correlation kernel.

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SCALE_X

Type: real
Default: 1.00000000E+000
Usage: SCALE_X 0.2

Description: Scaling parameter for exchange kernel.

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