Abstract
High level ab initio calculations represent basic and unique tools for the interpretation of astrophysical observations concerning molecular detection. During the last thirty years, more than 150 different species have been detected. Their properties and size varies from diatomics to large fullerenes and polycicle hydrocarbons. The detected species, which number is expected to augment with the new observatories, let us predict the chemical-physics conditions of the sources. Four lines of application of gas phase ab initio calculations to astrochemical problems are described.