Example: Analytic Frequencies: HI¶
#!/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