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: integer = 2

Usage: DKH_order 2

The order of the DKH transformation [Edit on GitHub]

METHOD: enum = NONE

Usage: method (NONE|DKH|ZORA)

Valid values:

• NONE Use no relativistic correction

• DKH Use Douglas-Kroll-Hess method

• ZORA Use ZORA method

type of relativistic correction used [Edit on GitHub]

POTENTIAL: enum = ERFC

Usage: POTENTIAL {FULL,ERFC}

Valid values:

• FULL

• ERFC

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

TRANSFORMATION: enum = ATOM

Usage: transformation (FULL|MOLECULE|ATOM)

Valid values:

• FULL Use full matrix transformation

• MOLECULE Use transformation blocked by molecule

• ATOM Use atomic blocks

Type of DKH transformation [Edit on GitHub]

ZORA_TYPE: enum = FULL

Usage: ZORA_type scMP

Valid values:

• FULL Full ZORA method (not implemented)

• MP ZORA with atomic model potential

• SCMP Scaled ZORA with atomic model potential

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

Z_CUTOFF: integer = 1

Usage: z_cutoff 50

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