6. Glossary

Calculations ab initio; ab initio calculation

Synonymous with quantum calculations, which consist in the approximate solution of Schrödinger's equation. Quantum calculations ab initio can be performed using a variety of free or commercial software packages. Ab initio is Latin for "from the beginning", or "from first principles", meaning that the calculations are based on the fundamental laws of physics.

COSMO model; COSMO model (Conductor Like Screening Model).

A solvation model used in quantum computations to take into account solvent effects (solvent-molecule electrostatic interactions) on certain properties of a molecule. In the COSMO approach, the solvent is considered as a continuous, perfectly conductive medium (infinite...