Step 1: Prepare the HCN molecule

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.

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

 

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