Section ADIABATIC_RESCALING

• Parameters for self interaction corrected hybrid functionals

• Section path: CP2K_INPUT / ATOM / METHOD / XC / ADIABATIC_RESCALING

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • FUNCTIONAL_MODEL
  • FUNCTIONAL_TYPE
  • LAMBDA
  • OMEGA

• Keyword descriptions

  FUNCTIONAL_MODEL
  	FUNCTIONAL_MODEL {Keyword}
  	Which model for the coupling constant integration should be used.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: PADE
  	List of valid keywords: PADE Use pade model: W(lambda)=a+(b*lambda)/(1+c*lambda)

  FUNCTIONAL_TYPE
  	FUNCTIONAL_TYPE {Keyword}
  	Which Hybrid functional should be used. (Has to be consistent with the definitions in XC and HF).
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: MCY3
  	List of valid keywords: MCY3 Use MCY3 hybrid functional

  LAMBDA
  	LAMBDA {Real}
  	The point to be used along the adiabatic curve (0 < λ < 1)
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 7.10000000E-001

  OMEGA
  	OMEGA {Real}
  	Long-range parameter
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.00000000E-001