Example: B3LYP: H2PO¶

#! /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.