METHOD |
|
| method DKH
|
| type of relativistic correction used
|
| This optional keyword expects a keyword. Default value: NONE
|
| valid keywords: NONE, DKH |
DKH_ORDER |
|
| DKH_order 2
|
| The order of the DKH transformation
|
| This optional keyword expects an integer. Default value: 2
|
TRANSFORMATION |
|
| transformation full
|
| type of DKH transformation, full: use full matrix transformation, molecule: use transformation blocked by molecule, atom: use atomic blocks
|
| This optional keyword expects a keyword. Default value: FULL
|
| valid keywords: FULL, MOLECULE, ATOM |
Z_CUTOFF |
|
| z_cutoff 50
|
| The minimal atomic number considered for atom transformation
|
| This optional keyword expects an integer. Default value: 1
|
POTENTIAL |
|
| POTENTIAL {FULL,ERFC}
|
| External potential used in DKH transformation, full 1/r or erfc(r)/r
|
| This optional keyword expects a keyword. Default value: ERFC
|
| valid keywords: FULL, ERFC |