Section ADIABATIC_RESCALING

• Parameters for self interation corrected hybrid functionals

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

• This section cannot be repeated and cannot be optional.

• Subsections

  • none

• Keywords

  • FUNCTIONAL_MODEL
  • FUNCTIONAL_TYPE
  • LAMBDA
  • OMEGA

• Keyword descriptions

  FUNCTIONAL_MODEL
  	FUNCTIONAL_MODEL PADE
  	Which model for the coupling constant integration should be used.
  	This optional 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 MCY3
  	Which Hybrid functional should be used. (Has to be consistent with the definitions in XC and HF).
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: MCY3
  	List of valid keywords: MCY3 Use MCY3 hybrid functional

  LAMBDA
  	LAMBDA 0.71
  	The point to be used along the adiabatic curve (0<lambda<1)
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 7.10000000E-01

  OMEGA
  	OMEGA 0.2
  	Long-range parameter
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.00000000E-01