Example: Zero-field splitting (ZFS), ESR D-tensor: NH¶

Download NH_ZFS.run

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
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