Example: Calculation of S2: CuH+¶
Example calculates expectation value of S2 (< S2 >) of CuH+ in various symmetries, using unrestricted density functional theory. Last example in this example file calculates this value in the case there are more beta electrons than alpha electrons.
$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
endinput
eor