Section METHOD

• Section of information on method to use.

• Section path: CP2K_INPUT / ATOM / METHOD

• This section can be repeated.

• Subsections

  • EXTERNAL_VXC
  • XC
  • ZMP

• Keywords

  • METHOD_TYPE
  • RELATIVISTIC

• Keyword descriptions

  METHOD_TYPE
  	METHOD_TYPE {Keyword}
  	Type of electronic structure method to be used
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: KOHN-SHAM
  	List of valid keywords: HARTREE-FOCK Hartree-Fock electronic structure method KOHN-SHAM Kohn-Sham electronic structure method RHF Restricted Hartree-Fock electronic structure method RKS Restricted Kohn-Sham electronic structure method ROHF Restricted open-shell Hartree-Fock electronic structure method UHF Unrestricted Hartree-Fock electronic structure method UKS Unrestricted Kohn-Sham electronic structure method

  RELATIVISTIC
  	RELATIVISTIC {Keyword}
  	Type of scalar relativistic method to be used
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: OFF
  	List of valid keywords: DKH(0) Use Douglas-Kroll-Hess Hamiltonian of order 0 DKH(1) Use Douglas-Kroll-Hess Hamiltonian of order 1 DKH(2) Use Douglas-Kroll-Hess Hamiltonian of order 2 DKH(3) Use Douglas-Kroll-Hess Hamiltonian of order 3 DKH(4) Use Douglas-Kroll-Hess Hamiltonian of order 4 DKH(5) Use Douglas-Kroll-Hess Hamiltonian of order 5 OFF Use no scalar relativistic method SCZORA(MP) Use scaled ZORA method with atomic model potential ZORA(MP) Use ZORA method with atomic model potential