RELATIVISTIC

parameters needed and setup for relativistic calculations [Edit on GitHub]

Keywords

• DKH_ORDER

• METHOD

• POTENTIAL

• TRANSFORMATION

• ZORA_TYPE

• Z_CUTOFF

Keyword descriptions

DKH_ORDER

Type: integer
Default: 2
Usage: DKH_order 2

Description: The order of the DKH transformation [Edit on GitHub]

METHOD

Type: enum
Default: NONE
Usage: method (NONE|DKH|ZORA)

Description: type of relativistic correction used [Edit on GitHub]

Valid values:

• NONE Use no relativistic correction

• DKH Use Douglas-Kroll-Hess method

• ZORA Use ZORA method

POTENTIAL

Type: enum
Default: ERFC
Usage: POTENTIAL {FULL,ERFC}

Description: External potential used in DKH transformation, full 1/r or erfc(r)/r [Edit on GitHub]

Valid values:

• FULL

• ERFC

TRANSFORMATION

Type: enum
Default: ATOM
Usage: transformation (FULL|MOLECULE|ATOM)

Description: Type of DKH transformation [Edit on GitHub]

Valid values:

• FULL Use full matrix transformation

• MOLECULE Use transformation blocked by molecule

• ATOM Use atomic blocks

ZORA_TYPE

Type: enum
Default: FULL
Usage: ZORA_type scMP

Description: Type of ZORA method to be used [Edit on GitHub]

Valid values:

• FULL Full ZORA method (not implemented)

• MP ZORA with atomic model potential

• SCMP Scaled ZORA with atomic model potential

Z_CUTOFF

Type: integer
Default: 1
Usage: z_cutoff 50

Description: The minimal atomic number considered for atom transformation [Edit on GitHub]