ADIABATIC_RESCALING

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

Keywords

• FUNCTIONAL_MODEL

• FUNCTIONAL_TYPE

• LAMBDA

• OMEGA

Keyword descriptions

FUNCTIONAL_MODEL: enum = PADE

Usage: FUNCTIONAL_MODEL PADE

Valid values:

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

Which model for the coupling constant integration should be used. [Edit on GitHub]

FUNCTIONAL_TYPE: enum = MCY3

Usage: FUNCTIONAL_TYPE MCY3

Valid values:

• MCY3 Use MCY3 hybrid functional

Which Hybrid functional should be used. (Has to be consistent with the definitions in XC and HF). [Edit on GitHub]

LAMBDA: real = 7.10000000E-001

Usage: LAMBDA 0.71

The point to be used along the adiabatic curve (0 < λ < 1) [Edit on GitHub]

OMEGA: real = 2.00000000E-001

Usage: OMEGA 0.2

Long-range parameter [Edit on GitHub]