Example: Analytic Frequencies: CH4

Download CH4_SecDeriv.run

#! /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