Sample directory: adf/CH4_SecDeriv/
In this example, we use a new feature of adf2006.01: geometry optimization immediately followed by calculation of frequencies. This is done by specifying the Geometry and AnalyticalFreq input blocks in one file.
Note: when using this feature, one should generally set the integration accuracy to a value appropriate for the frequencies calculation, which is about 5.0. In order to save time we neglect the recommendation in this example.
$ADFBIN/adf << eor title CH4 LDA potential Define ZERO = 0.0 RCH = 1.0850 DCH = sqrt(3)*(RCH/3) End Atoms C 0.0 0.0 0.0 H DCH -DCH DCH H DCH DCH -DCH H -DCH DCH DCH H -DCH -DCH -DCH End Basis Type TZP Core None End integration 4.0 Geometry Optim all converge grad=0.0001 End AnalyticalFreq End End input eor
