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Zero field splitting

$\fbox{ \parbox[h][\height][l]{12cm}{ \small \noindent {\bf Reference literature:... .... \newblock {\em Chem.Phys.}, {\bf 279},\hspace{0.25em}133, (2002). \end{list}}}$

The calculation of the zero-field splitting is invoked with the keyword .ZFS in the *ESR section of the **RESPONSE input module

**DALTON INPUT
.RUN RESPONSE
**WAVE FUNCTIONS
.HARTREE-FOCK
**RESPON
*ESR
.ZFS
**END OF DALTON INPUT

Note that only the first-order, two-electron, electronic spin-spin contribution is implemented.

Dalton Manual - Release 1.2.1