#! /bin/sh
# Example shows an unrestricted B3LYP calculation. In this case ADF also
# calculates the hyperfine interactions at H, P, and O nuclei (keyword ESR).
# The 'RIHartreeFock%DependencyThreshold' key is set to 1E-4.
# One should check that the results remain reliable if one uses a smaller value
# for the DependencyThreshold key.
$ADFBIN/adf <<eor
Title hfs H2PO B3LYP TZ2P
Atoms
O 1.492 0.000 0.000
P 0.000 0.000 0.000
H -0.600 -0.650 1.100
H -0.600 -0.650 -1.100
End
xc
hybrid B3LYP
end
Basis
Type TZ2P
Core None
End
NumericalQuality good
RIHartreeFock
Quality Normal
DependencyThreshold 1E-4
End
esr
end
unrestricted
charge 0 1
eor
rm TAPE21 logfile
# For the hyperfine interactions it is important to use all-electron basis sets
# on the interesting nuclei. One can get more accurate results if one uses a
# larger basis set, like the QZ4P basis set, which is present in the
# $ADFRESOURCES/ZORA directory.
$ADFBIN/adf <<eor
Title hfs H2PO B3LYP QZ4P
Atoms
O 1.492 0.000 0.000
P 0.000 0.000 0.000
H -0.600 -0.650 1.100
H -0.600 -0.650 -1.100
End
xc
hybrid B3LYP
end
Basis
Type ZORA/QZ4P
Core None
End
RIHartreeFock
Quality Normal
DependencyThreshold 1E-4
End
NumericalQuality good
esr
end
unrestricted
charge 0 1
eor
rm TAPE21 logfile
# The QZ4P results for the isotropic value of the A-tensor are approximately:
# -24.61 MHz for 17O, 957.33 MHz for 31P, and 110.83 MHz for 1H.
# You may want to compare the results with previous B3LYP results by N. R.
# Brinkmann and I. Carmichael, J. Phys. Chem. A (2004), 108, 9390-9399, which
# give for the Isotropic Fermi Contact Couplings (MHz) for the 2 A' State of H2
# PO using B3LYP, with an aug-cc-pCVQZ basis set: -24.24 MHz for 17O, 963.33
# MHz for 31P, and 111.51 MHz for 1H.