Example: Constrained DFT: H2O+ ... H2O

Download WaterDimer.run

Example of Constrained Density Functional Theory (CDFT) for the charged Water dimer, in which the charge is constrained to be on one of the waters. In this case there is one constraint, with a total charge of 1.0 on the atoms 1-3.

$ADFBIN/adf << eor
Title water dimer h2o+ ... h2o
SYMMETRY NOSYM
XC
  GGA PW91
END
CHARGE 1 1
UNRESTRICTED
BASIS
  Type TZP
  Core none
  CreateOutput None
END
CDFT
  NCONSTRAINTS 1
  NATOMSPERSET 3
  THEATOMS 1 2 3
  CONSTRAINTS  1.0
END
ATOMS
  O         0.0000000000        0.0000000000      0.0000000000
  H        -0.9358409558         .2646136961      0.0000000000
  H        -0.0304663436       -0.9828924420      0.0000000000
  O         0.0000000000       -2.9053396088      0.0000000000
  H        -0.4092227596       -3.3374838250     -0.7701260000
  H        -0.4092227596       -3.3374838250      0.7701260000
END
END INPUT
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