#! /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.
$AMSBIN/ams <<eor
System
atoms
N 0.000000 0.000000 0.007767
H 0.000000 0.000000 -1.043445
end
end
Task SinglePoint
Engine ADF
basis
type DZP
end
numericalquality Good
relativity
level scalar
formalism ZORA
end
spinpolarization 2.0
title NH Zero-field splitting
unrestricted
xc
gga BECKE PERDEW
end
zfs
EndEngine
eor