This section gives directives for the calculation of NMR parameters.
Advanced options
Activate calculations of magnetic properties (NMR shielding constants and magnetizabilities with London atomic orbitals.
Default: Use conventional atomic orbitals.
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
Use the center of mass as the gauge origin.
Specify what two-electron integrals to include in the two-electron London contributions to the magnetic field property gradient (default: .INTFLG under **HAMILTONIAN).
Do not calculate the two-electron London contributions for the magnetic field property gradient when London atomic orbitals are used.
Do not calculate the {H(0),T(B)} reorthonormalization terms for the magnetic field property gradient when London atomic orbitals are used.
Do not calculate the {T(B),h(mK)} reorthonormalization contributions for the expectation value term when London atomic orbitals are used.
Employ the symmetric connection for reorthonormalization terms when using London atomic orbitals.
Default: Use the natural connection.