#! /bin/bash

export  ADFBIN="/usr/local/adf2008.01/bin"
export  ADFHOME="/usr/local/adf2008.01"
export  ADFRESOURCES="/usr/local/adf2008.01/atomicdata"
export  SCMLICENCE="/usr/local/adf2008.01/license.txt"
export  SCM_TMPDIR="/tmp"

cd $SCM_TMPDIR

export

$ADFBIN/adf -n 1 << eor
title n11 

atoms zmatrix
   1  O        0     0     0         0.000000    0.000000    0.000000
   2  H        1     0     0         1.000000    0.000000    0.000000
   3  H        1     2     0         1.000000  100.000000    0.000000
end

basis
  O $ADFRESOURCES/DZP/O.1s
  H $ADFRESOURCES/DZP/H
end

symmetry NOSYM

charge 0 0

xc
  gga scf becke perdew
end

geometry
  optim all
  iterations 50
  converge grad=0.001 rad=0.003 angle 0.5
end

noprint sfo

eor