The CP2K project : input section METHOD

Section METHOD

Index of all sections. This section is located at __ROOT__%ATOM%METHOD.

Section of information on method to use. This section can be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

METHOD_TYPE
METHOD_TYPE KOHN-SHAM
Type of electronic structure method to be used
This optional keyword expects a keyword. Default value: KOHN-SHAM
valid keywords: KOHN-SHAM, RKS, UKS, HARTREE-FOCK, RHF, UHF, ROHF
RELATIVISTIC
RELATIVISTIC DKH(2)
Type of scalar relativistic method to be used
This optional keyword expects a keyword. Default value: OFF
valid keywords: OFF, ZORA(MP), DKH(0), DKH(1), DKH(2), DKH(3), DKH(4), DKH(5)


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