#! /bin/sh

# An IQA/QTAIM analysis is performed to analyze selected interactions
# in formic acid dimer

$ADFBIN/adf -n1 <<eor
Title IQA Analysis for (HCOOH)2

ATOMS
1 C      -4.777280616716      -2.237679070420       0.027134922119    
2 O      -4.316098016052      -1.091055032354      -0.045982864295    
3 O      -4.095233471752      -3.376211708158      -0.036303239453    
4 H      -5.858352595246      -2.416180987684       0.158163319700    
5 H      -3.096816965327      -3.182195213950      -0.161436385033    
6 C      -1.043719708731      -1.744256936204      -0.434121365892    
7 O      -1.505389993838      -2.890945383925      -0.365122472158    
8 O      -1.725417179069      -0.605694491898      -0.367592891810    
9 H      -2.724119170709      -0.799847829461      -0.245243925045    
10 H       0.037480148811      -1.565749121998      -0.563863149179    
END

GUIBONDS
1 2 1 2.0
2 3 1 1.0
3 4 1 1.0
4 5 3 1.0
5 7 6 2.0
6 8 6 1.0
7 9 8 1.0
8 10 6 1.0
END

SYMMETRY NOSYM

BASIS
type TZP
core None
createoutput None
END

XC
GGA BLYP
DISPERSION Grimme3
END

NOPRINT LOGFILE

IQA
    AtomsToDo 2 5 7 9 
    Print Normal
End

eor

mv TAPE21 IQA1.t21

# Another IQA analysis for a halogen bonded complex: F-Cl...NH3
# All interactions are calculated - Details printed (verbose mode)

$ADFBIN/adf -n1 <<eor
Title IQA Analysis for F-Cl...NH3

ATOMS
   F       0.000001582319       0.000000000000      -3.410515944395    
   Cl      0.000001582319       0.000000000000      -1.623156530960    
   N       0.000001582319       0.000000000000       0.662184762067    
   H      -0.482577891417       0.835852167201       0.991662308171    
   H      -0.482577891417      -0.835852167201       0.991662308171    
   H       0.965160529792       0.000000000000       0.991662308171    
END

GUIBONDS
1 2 1 1.0
2 4 3 1.0
3 5 3 1.0
4 6 3 1.0
END

SYMMETRY NOSYM

BASIS
type TZ2P
core None
createoutput None
END

XC
GGA BLYP
DISPERSION Grimme3
END

NOPRINT LOGFILE

IQA
    Print Verbose
End

eor

mv TAPE21 IQA2.t21