*NMR

This section gives directives for the calculation of NMR parameters.

If common gauge origin (CGO) is used, i.e. :LONDON not specified, then the user can define the gauge origin used for the external magnetic field with .GAUGEORIGIN or .GO ANG under **HAMILTONIAN. If .USECM is specified then center-of-mass is used as gauge origin. Default is (0, 0, 0).

Advanced options

.LONDON

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

Default: Use conventional atomic orbitals.

.USECM

Use the center of mass as the gauge origin.

.USEBC

Use the nuclei charge barycenter 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.