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