Section METHOD

• Section of information on method to use.

• Section path: CP2K_INPUT / ATOM / METHOD

• This section can be repeated and cannot be optional.

• Subsections

  • XC

• Keywords

  • METHOD_TYPE
  • RELATIVISTIC

• Keyword descriptions

  METHOD_TYPE
  	METHOD_TYPE KOHN-SHAM
  	Type of electronic structure method to be used
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: KOHN-SHAM
  	List of valid keywords: HARTREE-FOCK KOHN-SHAM RHF RKS ROHF UHF UKS

  RELATIVISTIC
  	RELATIVISTIC DKH(2)
  	Type of scalar relativistic method to be used
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: OFF
  	List of valid keywords: DKH(0) DKH(1) DKH(2) DKH(3) DKH(4) DKH(5) OFF ZORA(MP)