#! /bin/sh
# Computation of the NMR chemical shifts for HBr.
# == Non-relativistic ==
$ADFBIN/adf <<eor
TITLE HBr non-relativistic
ATOMS
1. H .0000 .0000 .0000
2. Br .0000 .0000 1.4140
End
Basis
Type DZ
Core Large
End
XC
GGA Becke Perdew
End
ZlmFit
Quality good
End
SAVE TAPE10
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.
$ADFBIN/nmr <<eor
NMR
Out TENS
Nuc 1 2
End
eor
mv TAPE21 HBr_nonrel.t21
rm TAPE10 TAPE15 logfile
# == Scalar relativistic ZORA ==
$ADFBIN/adf <<eor
TITLE HBr scalar relativistic ZORA
ATOMS
1. H .0000 .0000 .0000
2. Br .0000 .0000 1.4140
End
Basis
Type DZ
Core Large
End
XC
GGA Becke Perdew
End
ZlmFit
Quality good
End
Relativistic Scalar ZORA
SAVE TAPE10
eor
$ADFBIN/nmr <<eor
NMR
Out TENS
Nuc 1 2
End
eor
mv TAPE21 HBr_scalar_zora.t21
rm TAPE10 TAPE15 logfile
# == 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.
$ADFBIN/adf <<eor
TITLE HBr relativistic spinorbit ZORA
Atoms
1. H .0000 .0000 .0000
2. Br .0000 .0000 1.4140
End
Basis
Type DZ
Core Large
End
Symmetry NoSYM
XC
GGA Becke Perdew
End
SAVE TAPE10
ZlmFit
Quality good
End
Relativistic SpinOrbit ZORA
eor
rm t12.rel
$ADFBIN/nmr <<eor
NMR
U1K BEST
OUT TENS
NUC 1 2
End
eor
mv TAPE21 HBr_SO_zora.t21
rm TAPE10 TAPE15 logfile