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 <<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