Tutorial 9: Basis Set Effects for NH3 (ammonia) Geometry
This tutorial will help you to:
- pre-optimize structures using different methods, including MOPAC
- starting from an existing .adf file, create a batch of similar jobs using the Prepare tool in ADFjobs
- interactively submit a set of jobs using ADFjobs
- using the Report tool in ADFjobs, analyze results of multiple calculations at once
NOTE: Some key shortcut commands described below are platform specific. For example, we used commands such as 'Ctrl-Z' and'Ctrl-S', which apply for Linux/Windows;
for Mac, these have to be changed to 'Cmd-Z' and 'Cmd-S'.
Step 1: Create and pre-optimize your molecule
Step 2: Set up a single ADF calculation
Step 3: Set up a batch of ADF jobs
Step 4: Run your set of ADF jobs
Step 5: Analyze results of several calculations at once
