Example: Analytic Frequencies: HI¶

Download HI_SecDer_ZORA.run

#!/bin/sh


# Analytical frequencies of HI using the scalar ZORA relativistic approximation.
# A good NumericalQuality is used.


$AMSBIN/ams <<eor
System
  atoms
     I 0.0 0.0 0.0
     H 0.0 0.0 1.6090
  end
end

Task SinglePoint

Properties
  NormalModes Yes
End

Engine ADF
  title HI scalar, ZORA,
  basis
    core None
    type DZ
    CreateOutput Yes
  end
  numericalquality good
  relativity
    level scalar
    formalism ZORA
  end
  symmetry NOSYM
  xc
    lda Xonly
  end
EndEngine
eor