EPR parameters

A separate program CLGEPR (or simply EPR) supports calculations of Electron Paramagnetic Resonance (EPR) g-tensors of closed-shell and open-shell molecules[120, 121]. Low-spin and high-spin EPR g-tensors can both be calculated. Both non-relativistic and scalar Pauli Hamiltonians are supported. Spin-orbit and ZORA are not supported however. A detailed breakdown of the orbital contributions can be provided on output. Please check the separate 'ADF Property Programs' documentation for details and also compare to the functionality of the ESR calculation described in this manual (ESR and QTENS keywords) to find the most suitable approach for your problem.

Warning: the NMR and EPR property program will not always give the correct result for every SCF potential in the ADF calculation, like for example the SAOP potential, or if one uses COSMO in the ADF calculation. This is due to the GIAO method used in these property programs, which requires the calculation of the SCF potential, which is not done correctly for potentials, other than the standard LDA and GGA potentials. To obtain correct results one should, in addition to the use of TAPE21, also use TAPE10 that ADF generates, using the keywords SAVE TAPE10, and use it as input for the NMR or EPR property program. On this TAPE10 the SCF potential is written. See also the separate 'ADF Property Programs' documentation.