_SECTION_PARAMETERS_ |
|
| &NMR T
|
| controls the activation of the nmr calculation
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
INTERPOLATE_SHIFT |
|
| INTERPOLATE_SHIFT T
|
| Calculate the soft part of the chemical shift by interpolation
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
NICS |
|
| NICS
|
| Calculate the chemical shift in a set of points given from an external file
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
NICS_FILE_NAME |
|
| NICS_FILE_NAME nics_file
|
| Name of the file with the NICS points coordinates
|
| This optional keyword expects a string. Default value: nics_file
|
RESTART_NMR |
|
| RESTART_NMR
|
| Restart the NMR calculation from a previous run (NOT WORKING YET)
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
SHIFT_GAPW_RADIUS |
|
| SHIFT_GAPW_RADIUS 20.0
|
| While computing the local part of the shift (GAPW), the integration is restricted to nuclei that are within this radius.
|
| This optional keyword expects a real. Default unit: [angstrom], default value: 6.0000000000000000E+01
angstrom |