*NMR¶

This section gives directives for the calculation of NMR parameters.

.LONDON¶

Activate calculations of magnetic properties (NMR shielding constants and magnetizabilities with London atomic orbitals.

Default: Use conventional atomic orbitals.

.GAUGEO¶

Reads in a user defined gauge origin (in bohr). Note that both the gauge origin and dipole origin are changed in order to have consistency.

Default for conventional atomic orbitals:

.GAUGEO
0.0 0.0 0.0

.GO ANG¶

Same as .GAUGEO but reads coordinates in angstrom.

.USECM¶

Use the center of mass as the gauge origin.

.INTFLG¶

Specify what two-electron integrals to include in the two-electron London contributions to the magnetic field property gradient (default: .INTFLG under **HAMILTONIAN).

.NOTWO¶

Do not calculate the two-electron London contributions for the magnetic field property gradient when London atomic orbitals are used.

.NOONEI¶

Do not calculate the {H(0),T(B)} reorthonormalization terms for the magnetic field property gradient when London atomic orbitals are used.

.NOORTH¶

Do not calculate the {T(B),h(mK)} reorthonormalization contributions for the expectation value term when London atomic orbitals are used.

.SYMCON¶

Employ the symmetric connection for reorthonormalization terms when using London atomic orbitals.

Default: Use the natural connection.

.EXPPED¶

Keyword used in the DFT calculations only. The contributions to the density perturbed by an external magnetic field in LAO basis (“direct” LAO term and “reorthonormalization” term) are exported on files, pertden_direct_lao.FINAL and pertden_reorth_lao.FINAL.