cd $HOME Start adfjobs Click on the Tutorial folder icon Start adfinput using the SCM menu Draw an HCN molecule (for the present tutorial, please have the N(1)-C(2)-H(3) order of atoms) Select the C-N bond and make it a triple-bond Pre-optimize the geometry
You should get a linear molecule as shown in Fig 1.
Select the "Geometry Optimization" preset Select the DZP basis set Save the molecule with the name HCN_GO Select File → Run Click 'Yes' when ADFjobs asks you "Continue using ...?"
The geometry will be optimized, using a DZP basis set.
Click "Yes" when asked to read new coordinates from the HCN_GO.t21 file Check the C-N and C-H distances
They should be about 115 and 108 pm (1.15 and 1.08 Angstrom), respectively.
Write down the value of the bonding energy printed at the end of the calculation in the ADFtail window
