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: logical = F

Lone keyword: T

Usage: &SPINSPIN T

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

DO_DSO: logical = T

Lone keyword: T

Usage: DO_DSO F

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

DO_FC: logical = T

Lone keyword: T

Usage: DO_FC F

Compute the Fermi contact contribution [Edit on GitHub]

DO_PSO: logical = T

Lone keyword: T

Usage: DO_PSO F

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

DO_SD: logical = T

Lone keyword: T

Usage: DO_SD F

Compute the spin-dipolar contribution [Edit on GitHub]

ISSC_ON_ATOM_LIST: integer

Keyword can be repeated.

Usage: ISSC_ON_ATOM_LIST 1 2 10

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

RESTART_SPINSPIN: logical = F

Lone keyword: T

Usage: RESTART_SPINSPIN

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