#! /bin/sh
# Example calculates expectation value of S^2 (<S^2>) of CuH+ in various
# symmetries, using unrestricted density functional theory.
$ADFBIN/adf -n 1 <<eor
Create H $ADFRESOURCES/TZP/H
eor
mv TAPE21 t21.H
$ADFBIN/adf -n 1 <<eor
Create Cu $ADFRESOURCES/TZP/Cu.2p
eor
mv TAPE21 t21.Cu
$ADFBIN/adf <<eor
Title calculate expectation value of S-squared
Symmetry Nosym
ATOMS Z-Matrix
Cu 0 0 0
H 1 0 0 1.463
END
CHARGE 1.0 1.0
Unrestricted
FRAGMENTS
H t21.H
Cu t21.Cu
END
eor
rm TAPE21 logfile
$ADFBIN/adf <<eor
Title calculate expectation value of S-squared
Symmetry C(LIN)
ATOMS Z-Matrix
Cu 0 0 0
H 1 0 0 1.463
END
CHARGE 1.0 1.0
Unrestricted
FRAGMENTS
H t21.H
Cu t21.Cu
END
eor
rm TAPE21 logfile
$ADFBIN/adf <<eor
Title calculate expectation value of S-squared
Symmetry C(S)
ATOMS Z-Matrix
Cu 0 0 0
H 1 0 0 1.463
END
CHARGE 1.0 1.0
Unrestricted
FRAGMENTS
H t21.H
Cu t21.Cu
END
eor
rm TAPE21 logfile
$ADFBIN/adf <<eor
Title calculate expectation value of S-squared
ATOMS Z-Matrix
Cu 0 0 0
H 1 0 0 1.463
END
CHARGE 1.0 -1.0
Unrestricted
FRAGMENTS
H t21.H
Cu t21.Cu
END
eor
mv TAPE21 CuH_plus.t21