Example: Analytic Frequencies, scalar ZORA: HI¶
#!/bin/sh
# Analytical frequencies of HI using the scalar ZORA relativistic approximation.
# A good NumericalQuality is used.
$ADFBIN/adf <<eor
TITLE HI scalar, ZORA,
ATOMS
I 0.0 0.0 0.0
H 0.0 0.0 1.6090
END
XC
LDA Xonly
END
RELATIVISTIC scalar ZORA
symmetry NOSYM
Basis
Type DZ
Core None
END
NumericalQuality good
AnalyticalFreq
print computation numintpar
End
eor
mv TAPE21 HI.t21