#! /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