#! /bin/sh
# Computation of the NMR chemical shifts for HBr.
# == Non-relativistic ==
AMS_JOBNAME=NR $AMSBIN/ams <<eor
System
atoms
H .0000 .0000 .0000
Br .0000 .0000 1.4140
end
end
Task SinglePoint
Engine ADF
basis CreateOutput=Yes
save TAPE10
title HBr non-relativistic
xc
gga Becke Perdew
end
zlmfit
quality good
end
Relativity
Level None
End
EndEngine
eor
# The TAPE21 result file and TAPE10 of ADF must be present under those names for
# the NMR calculation
# The NMR program uses mostly only one input (block) key NMR. The subkeys
# specify what output is produced (OUT) and for which Nuclei the NMR data are
# computed and printed (NUC). See the ADF manual.
$AMSBIN/nmr <<eor
tape10file NR.results/TAPE10
adffile NR.results/adf.rkf
NMR
Out TENS
Nuc 1 2
End
eor
rm logfile TAPE15
# == Scalar relativistic ZORA (default) ==
AMS_JOBNAME=SR $AMSBIN/ams <<eor
System
atoms
H .0000 .0000 .0000
Br .0000 .0000 1.4140
end
end
Task SinglePoint
Engine ADF
basis CreateOutput=Yes
save TAPE10
title HBr scalar relativistic ZORA
xc
gga Becke Perdew
end
zlmfit
quality good
end
EndEngine
eor
$AMSBIN/nmr <<eor
tape10file SR.results/TAPE10
adffile SR.results/adf.rkf
NMR
Out TENS
Nuc 1 2
End
eor
rm logfile TAPE15
# == Relativistic spin-orbit ZORA ==
# Using Spin-Orbit implies that NOSYM symmetry must be used in the ADF
# calculation: the NMR program cannot handle symmetry calculations in
# combination with spin-orbit terms and will stop with an error message if you
# try to do so.
AMS_JOBNAME=SO $AMSBIN/ams <<eor
System
atoms
H .0000 .0000 .0000
Br .0000 .0000 1.4140
end
end
Task SinglePoint
Engine ADF
basis CreateOutput=Yes
relativity
level spin-orbit
formalism ZORA
end
save TAPE10
symmetry NoSYM
title HBr relativistic spinorbit ZORA
xc
gga Becke Perdew
end
zlmfit
quality good
end
EndEngine
eor
$AMSBIN/nmr <<eor
tape10file SO.results/TAPE10
adffile SO.results/adf.rkf
NMR
U1K BEST
OUT TENS
NUC 1 2
End
eor
rm logfile TAPE15