Example: Zero-field splitting (ZFS), ESR D-tensor: NH¶
The zero-field splitting (ZFS) can be calculated for open shell molecules with electron spin S \(\leq\) 1, using the key ZFS.
Only the spin-orbit contribution to ZFS is evaluated. Can be used in combination with LDA and GGAs. RELATIVISTIC ZORA is also required.
$ADFBIN/adf << eor TITLE NH Zero-field splitting RELATIVISTIC ZORA ATOMS N 0.000000 0.000000 0.007767 H 0.000000 0.000000 -1.043445 END BASIS TYPE DZP END XC GGA BECKE PERDEW END CHARGE 0.0 2.0 UNRESTRICTED ZFS NumericalQuality Good ENDINPUT eor