Example: Analytic Frequencies, scalar ZORA: HI¶
The main difference of this example to the previous examples is that a ZORA Hessian is calculated in this example, through the line:
RELATIVISTIC scalar ZORA
Furthermore, good quality integration and ZlmFit is used.
$ADFBIN/adf << eor
TITLE HI scalar, ZORA,
DEFINE
R = 1.6090
Z1 = R
END
ATOMS
I 0.0 0.0 0.0
H 0.0 0.0 Z1
END
XC
LDA Xonly
END
RELATIVISTIC scalar ZORA
Basis
Type DZ
Core None
END
NumericalQuality good
AnalyticalFreq
End
end input
eor