Manual:PROPERTIES:NMR
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*NMR -- Controls evaluation of NMR parameters
This section gives directives for the calculation of NMR parameters.
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.LONDON
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Only in the development version of DIRAC |
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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 (see .INTFLG under **HAMILTONIAN).
Default: .INTFLG from **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.
