METHOD

Section can be repeated.

Section of information on method to use. [Edit on GitHub]

Subsections

• EXTERNAL_VXC
• XC
• ZMP

Keywords

• METHOD_TYPE

• RELATIVISTIC

Keyword descriptions

METHOD_TYPE: enum = KOHN-SHAM

Usage: METHOD_TYPE (KOHN-SHAM|RKS|UKS|HARTREE-FOCK|RHF|UHF|ROHF)

Valid values:

• KOHN-SHAM Kohn-Sham electronic structure method

• RKS Restricted Kohn-Sham electronic structure method

• UKS Unrestricted Kohn-Sham electronic structure method

• HARTREE-FOCK Hartree-Fock electronic structure method

• RHF Restricted Hartree-Fock electronic structure method

• UHF Unrestricted Hartree-Fock electronic structure method

• ROHF Restricted open-shell Hartree-Fock electronic structure method

Type of electronic structure method to be used [Edit on GitHub]

RELATIVISTIC: enum = OFF

Usage: RELATIVISTIC (OFF|ZORA(MP)|scZORA(MP)|DKH(0)|DKH(1)|DKH(2)|DKH(3))

Valid values:

• OFF Use no scalar relativistic method

• ZORA(MP) Use ZORA method with atomic model potential

• SCZORA(MP) Use scaled ZORA method with atomic model potential

• 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

Type of scalar relativistic method to be used [Edit on GitHub]