#!/bin/sh

# NMR data are computed for the 1st and 3rd nucleus only. The UIK subkey is used
# to indicate that certain terms are to be included in the 'U-matrix', which
# goes into the first-order change of the MO's due to the applied magnetic
# field. See the documentation for more information.

# The 'BEST' specification means the best (recommended) options for each
# relativistic option are included for this sub key. In a non-relativistic run
# it has no meaning. In a spin-orbit run it would include the ZORA Spin-Orbit
# terms for a ZORA calculation.

$ADFBIN/adf <<eor
Title   HgMeBr, frozen core
NoPrint SFO, Frag, Functions

Atoms
 Hg  0.0                 0.0                 0.0
 Br  0.0                 0.0                -2.406
 C   0.0                 0.0                 2.074
 H   1.0289885545161663  0.0                 2.4628220089896287
 H  -0.5144942772580832  0.8911302284144289  2.4628220089896287
 H  -0.5144942772580832 -0.8911302284144289  2.4628220089896287
End

XC
 GGA PW91
End

NumericalQuality Good

Basis
 Type DZ
 Core Small
 C C
End

SAVE TAPE10

eor

$ADFBIN/nmr << eor
NMR
  OUT ISO
  U1K BEST
  NUC 1 3
END
eor

mv TAPE21 HgMeBr.t21