CuH+: calculation of S²

Sample directory: adf/CuH+_S-squared/

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