Example: Calculation of S2: CuH+

Download CuH+_S-squared.run

#! /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