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

#! /bin/sh

# The zero-field splitting (ZFS) can be calculated for open shell molecules with
# electron spin S<=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

UNRESTRICTED

CHARGE 0.0 2.0

ZFS 

NumericalQuality Good

eor