#! /bin/sh
# In this example we perform a geometry optimization immediately followed by
# calculation of frequencies. This is done by specifying the Geometry and
# AnalyticalFreq input blocks in one file.
# Note: when using this feature, one might improve the precision if one uses
# NUMERICALQUALITY GOOD. In order to save time this is not done in this example.
$ADFBIN/adf <<eor
title CH4 LDA potential
Atoms
C 0 0 0
H 0.6264250420707439 0.6264250420707439 0.6264250420707439
H 0.6264250420707439 -0.6264250420707439 -0.6264250420707439
H -0.6264250420707439 0.6264250420707439 -0.6264250420707439
H -0.6264250420707439 -0.6264250420707439 0.6264250420707439
End
Basis
Type TZP
Core None
End
Geometry
converge grad=0.0001
End
AnalyticalFreq
End
eor
mv TAPE21 CH4.t21
rm logfile