#!/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.
$AMSBIN/ams <<eor
System
atoms
O 0.0000000000 0.0000000000 0.0000000000
H -0.9358409558 0.2646136961 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
charge 1
end
Task SinglePoint
Engine ADF
title water dimer h2o+ ... h2o
cdft
constraints 1.0
natomsperset 3
nconstraints 1
theatoms 1 2 3
end
basis
core none
type TZP
end
unrestricted
spinpolarization 1
symmetry NOSYM
xc
gga PW91
end
noprint BAS FUNCTIONS
eprint
sfo NOEIG NOOVL NOORBPOP
end
EndEngine
eor