MOLPRO

44 MAGNETIC PROPERTIES OF MOLECULES 339
44 MAGNETIC PROPERTIES OF MOLECULES
Bibliography:
S. Loibl, F.R. Manby, M. Schütz, Mol. Phys. 108, 1362 (2010)
All publications resulting from use of this program must acknowledge the above.
The command nmrshld calls the GIAO-DF-HF program.
The GIAO-DF-HF code performs calculations of the chemical shieldling tensor at the level of
density-fitted HF. For the calculation a preceding DF-HF calculation is required. Symmetry has
to be set to nosym. The GIAO-DF-HF code can use the canonical orbitals from the DF-HF run
or localized orbitals (recommended). Example:
***,Chemical shielding tensors for water molecule
symmetry,nosym
GEOMETRY={ !geometry input
h1;o,h1,r1;h2,o,r2,h1,theta}
r1=1 ang
r2=1 ang
theta=102
basis={ !specify basis
default,vdz
set,jkfit
default,vdz/jkfit
}
df-hf,df_basis=jkfit
locali,pipek !localize orbitals for GIAO-DF-HF
nmrshld !invoke calculations of shieldings
The GIAO-DF-HF calculation returns the chemical shielding tensors σ for each nucleus in the
order they were specified in the geometry input. For each tensor the diamagnetic and paramagnetic
contributions (for further information see R. Ditchfield, Mol. Phys. 27(4), 789 (1974)) as
well as the total absolute shift are printed in the output.