#! /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.
AMS_JOBNAME=TZ2P $AMSBIN/ams <<eor
System
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
end
Task SinglePoint
Engine ADF
title hfs H2PO B3LYP TZ2P
esr
end
basis
core None
type TZ2P
end
numericalquality good
rihartreefock
dependencythreshold 1E-4
quality Normal
end
spinpolarization 1
unrestricted
xc
hybrid B3LYP
end
EndEngine
eor
# 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
# $AMSRESOURCES/ADF/ZORA directory.
AMS_JOBNAME=QZ4P $AMSBIN/ams <<eor
System
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
end
Task SinglePoint
Engine ADF
title hfs H2PO B3LYP QZ4P
esr
end
basis
core None
type ZORA/QZ4P
end
numericalquality good
rihartreefock
dependencythreshold 1E-4
quality Normal
end
spinpolarization 1
unrestricted
xc
hybrid B3LYP
end
EndEngine
eor
# 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.