ADIABATIC_RESCALING

Parameters for self interaction corrected hybrid functionals [Edit on GitHub]

Keywords

• FUNCTIONAL_MODEL

• FUNCTIONAL_TYPE

• LAMBDA

• OMEGA

Keyword descriptions

FUNCTIONAL_MODEL

Type: enum
Default: PADE
Usage: FUNCTIONAL_MODEL PADE

Description: Which model for the coupling constant integration should be used.

Valid values:

• PADE Use pade model: W(lambda)=a+(blambda)/(1+clambda)

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FUNCTIONAL_TYPE

Type: enum
Default: MCY3
Usage: FUNCTIONAL_TYPE MCY3

Description: Which Hybrid functional should be used. (Has to be consistent with the definitions in XC and HF).

Valid values:

• MCY3 Use MCY3 hybrid functional

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LAMBDA

Type: real
Default: 7.10000000E-001
Usage: LAMBDA 0.71

Description: The point to be used along the adiabatic curve (0 < λ < 1)

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OMEGA

Type: real
Default: 2.00000000E-001
Usage: OMEGA 0.2

Description: Long-range parameter

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