Example: Analytic Frequencies: CH4¶

#! /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