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 setting the task to  
# GeometryOptimization and by requesting the normal modes in Properties block

# 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.

$AMSBIN/ams <<eor
System
  atoms
     C  0.0                 0.0                 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
end

Task GeometryOptimization

GeometryOptimization
  Convergence
    Gradients 1E-4
  End
End

Properties
  NormalModes Yes
End

Engine ADF
  basis
    type TZP
    core None
  end
EndEngine
eor