#!/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