RELATIVISTIC

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

Keywords

Keyword descriptions

DKH_ORDER

Type: integer
Default: 2
Usage: DKH_order 2

Description: The order of the DKH transformation

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METHOD

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

Description: type of relativistic correction used

Valid values:

  • NONE Use no relativistic correction

  • DKH Use Douglas-Kroll-Hess method

  • ZORA Use ZORA method

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POTENTIAL

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

Description: External potential used in DKH transformation, full 1/r or erfc(r)/r

Valid values:

  • FULL

  • ERFC

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TRANSFORMATION

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

Description: Type of DKH transformation

Valid values:

  • FULL Use full matrix transformation

  • MOLECULE Use transformation blocked by molecule

  • ATOM Use atomic blocks

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ZORA_TYPE

Type: enum
Default: FULL
Usage: ZORA_type scMP

Description: Type of ZORA method to be used

Valid values:

  • FULL Full ZORA method (not implemented)

  • MP ZORA with atomic model potential

  • SCMP Scaled ZORA with atomic model potential

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Z_CUTOFF

Type: integer
Default: 1
Usage: z_cutoff 50

Description: The minimal atomic number considered for atom transformation

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