Example: Constrained DFT: H2O+ ... H2O¶

#!/bin/sh

# 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
EPRINT
  SFO NOEIG NOOVL NOORBPOP
END
NOPRINT BAS FUNCTIONS
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
eor

rm TAPE21 logfile