NMR

References: Weber2009

The chemical shift is calculated by DFPT. [Edit on GitHub]

Subsections

• INTERPOLATOR
• PRINT

Keywords

• SECTION_PARAMETERS

• INTERPOLATE_SHIFT

• NICS

• NICS_FILE_NAME

• RESTART_NMR

• SHIFT_GAPW_RADIUS

Keyword descriptions

SECTION_PARAMETERS

Type: logical
Default: F
Lone keyword: T
Usage: &NMR T

Description: controls the activation of the nmr calculation [Edit on GitHub]

INTERPOLATE_SHIFT

Type: logical
Default: F
Lone keyword: T
Usage: INTERPOLATE_SHIFT T

Description: Calculate the soft part of the chemical shift by interpolation [Edit on GitHub]

NICS

Type: logical
Default: F
Lone keyword: T
Usage: NICS

Description: Calculate the chemical shift in a set of points given from an external file [Edit on GitHub]

NICS_FILE_NAME

Type: string
Default: nics_file
Usage: NICS_FILE_NAME nics_file

Description: Name of the file with the NICS points coordinates [Edit on GitHub]

RESTART_NMR

Type: logical
Default: F
Lone keyword: T
Usage: RESTART_NMR

Description: Restart the NMR calculation from a previous run (NOT WORKING YET) [Edit on GitHub]

SHIFT_GAPW_RADIUS

Type: real
Default: 6.00000000E+001 [angstrom]
Usage: SHIFT_GAPW_RADIUS 20.0

Description: While computing the local part of the shift (GAPW), the integration is restricted to nuclei that are within this radius. [Edit on GitHub]