#! /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