:orphan: .. index:: *NMR .. _*NMR: ===== \*NMR ===== This section gives directives for the calculation of NMR parameters. **Advanced options** .. index:: .LONDON .. _NMR_.LONDON: .LONDON ------- Activate calculations of magnetic properties (NMR shielding constants and magnetizabilities with London atomic orbitals. *Default:* Use conventional atomic orbitals. .. index:: .GAUGEO .. _NMR_.GAUGEO: .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 .. index:: .GO ANG .. _NMR_.GO ANG: .GO ANG ------- Same as :ref:`NMR_.GAUGEO` but reads coordinates in angstrom. .. index:: .USECM .. _NMR_.USECM: .USECM ------ Use the center of mass as the gauge origin. .. index:: .INTFLG .. _NMR_.INTFLG: .INTFLG ------- Specify what two-electron integrals to include in the two-electron London contributions to the magnetic field property gradient (default: :ref:`HAMILTONIAN_.INTFLG` under :ref:`**HAMILTONIAN`). .. index:: .NOTWO .. _NMR_.NOTWO: .NOTWO ------ Do not calculate the two-electron London contributions for the magnetic field property gradient when London atomic orbitals are used. .. index:: .NOONEI .. _NMR_.NOONEI: .NOONEI ------- Do not calculate the {H(0),T(B)} reorthonormalization terms for the magnetic field property gradient when London atomic orbitals are used. .. index:: .NOORTH .. _NMR_.NOORTH: .NOORTH ------- Do not calculate the {T(B),h(mK)} reorthonormalization contributions for the expectation value term when London atomic orbitals are used. .. index:: .SYMCON .. _NMR_.SYMCON: .SYMCON ------- Employ the symmetric connection for reorthonormalization terms when using London atomic orbitals. *Default:* Use the natural connection.