Example: Analytic Frequencies, scalar ZORA: HI¶

Download HI_SecDer_ZORA.run

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