ESR/EPR g-tensor and A-tensor

Electron Spin Resonance properties are accessible with the keywords ESR (g-tensor and A-tensor) and QTENS (Q-tensor).

ESR is a block-type keyword that invokes calculation of the g-tensor [95] as well as the Nuclear Magnetic Dipole Hyperfine interaction (A-tensor) [96].

ESR
END

You can use the key in three situations:

• 1. In a Spin-Orbit spin restricted relativistic calculation the program will compute the G-tensor (Zeeman interaction). There must be exactly one unpaired electron (Kramer's Pair).
• 2. In a Spin-Orbit spin unrestricted relativistic calculation the program will compute the G-tensor and the Nuclear Magnetic Dipole Hyperfine interaction (A-tensor). The calculation must use the collinear approximation. There may be more than one unpaired electron.
• 3. If the Spin-Orbit feature is turned off, the calculation must be spin-unrestricted and apply to an open-shell system. The program will compute the Nuclear Magnetic Dipole Hyperfine interaction (A-tensor).

In case (1), the program will also calculate and print the Nuclear Magnetic Dipole Hyperfine interaction, but the terms due to the spin-polarization density at the nucleus are absent. Furthermore, if there is more than one unpaired electron, the computed results will simply be incorrect, without any warning from the program.

For the computation of the A-tensor, the Nuclear Magnetic Dipole Hyperfine interaction, an accurate evaluation of the spin-polarization density at the nucleus is important. This is best achieved in an all-electron calculation, avoiding any frozen core approximation.

Somewhat different ESR/EPR functionality is available from the EPR program which is described in the 'ADF Property Programs' documentation.

EPR program

Copyright Terms of UsePrivacy Policy