SPINSPIN

Compute indirect spin-spin coupling constants. [Edit on GitHub]

Subsections

• INTERPOLATOR
• PRINT

Keywords

• SECTION_PARAMETERS

• DO_DSO

• DO_FC

• DO_PSO

• DO_SD

• ISSC_ON_ATOM_LIST

• RESTART_SPINSPIN

Keyword descriptions

SECTION_PARAMETERS

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

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

DO_DSO

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

Description: Compute the diamagnetic spin-orbit contribution (NOT YET IMPLEMENTED) [Edit on GitHub]

DO_FC

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

Description: Compute the Fermi contact contribution [Edit on GitHub]

DO_PSO

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

Description: Compute the paramagnetic spin-orbit contribution [Edit on GitHub]

DO_SD

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

Description: Compute the spin-dipolar contribution [Edit on GitHub]

ISSC_ON_ATOM_LIST

Type: integer[ ]
Repeatable: yes
Usage: ISSC_ON_ATOM_LIST 1 2 10

Description: Atoms for which the issc is computed. [Edit on GitHub]

RESTART_SPINSPIN

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

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