#! /bin/sh
# Example calculates expectation value of S^2 (<S^2>) of CuH+ in various
# symmetries, using unrestricted density functional theory.
$ADFBIN/adf <<eor
Title calculate expectation value of S-squared
Symmetry Nosym
ATOMS
Cu 0.0 0.0 0.0
H 1.463 0.0 0.0
END
CHARGE 1.0 1.0
Unrestricted
Basis
Type TZP
Core Small
End
eor
rm TAPE21 logfile
$ADFBIN/adf <<eor
Title calculate expectation value of S-squared
Symmetry C(LIN)
ATOMS
Cu 0.0 0.0 0.0
H 0.0 0.0 1.463
END
CHARGE 1.0 1.0
Unrestricted
Basis
Type TZP
Core Small
CreateOutput None
End
eor
rm TAPE21 logfile
$ADFBIN/adf <<eor
Title calculate expectation value of S-squared
Symmetry C(S)
ATOMS
Cu 0.0 0.0 0.0
H 1.463 0.0 0.0
END
CHARGE 1.0 1.0
Unrestricted
Basis
Type TZP
Core Small
CreateOutput None
End
eor
rm TAPE21 logfile
$ADFBIN/adf <<eor
Title calculate expectation value of S-squared
ATOMS
Cu 0.0 0.0 0.0
H 1.463 0.0 0.0
END
CHARGE 1.0 -1.0
Unrestricted
Basis
Type TZP
Core Small
CreateOutput None
End
eor
mv TAPE21 CuH_plus.t21