*NMR

This section gives directives for the calculation of NMR parameters.

Advanced options

.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

keyword(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.