Here we will show you an example of a real bio-chemical experiment.
In this experiment we use Molpro software (http://www.molpro.net/), where Molpro is a complete system of ab initio programms for molecular electronic structure calculations.
Molpro is interfaced with SEGL in order to compute accurate multidimensional potential energy surfaces based on ab initio electronic structure calculations. These potential energy surfaces can be used to calculate accurate properties of molecules. In our case we use the potential energy surfaces to compute the energy and therefore the frequencies of vibrational transitions of a molecule. These frequencies can be used to evaluate and predict infrared spectra of molecules.
To understand this experiment better, read an text tutorial in section "Documentation->Tutorials->Quantum chemistry experiment", because in text description of the experiment you will find more detailed description for each experiment block.
The video version of lesson you may see below.