# 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]