The paper describes the programs developed by the author, designed for automatic control of calculations carried out in the Gaussian package, as well as processing of the obtained results. Gaussian is a powerful quantum chemical program that allows solving a wide variety of problems related to the study of chemical compounds. However, this program has its own features, which in some problems create the need for multiple restarts of the calculation. In addition, in some cases, additional calculations may be required. For example, if we are talking about studying a reaction, and not a separate molecule, the characteristics of the reaction must be calculated using the results of calculations of the molecules involved in it. By automating the research process and performing calculations that are not directly available in Gaussian, shell programs can significantly save the user's time and relieve him of routine work. The approaches described are especially relevant when it comes to studying a whole set of molecules (for example, when studying reactions within a certain class of chemical compounds). Thus, provided there are no emergency situations, the use of a shell program eliminates the need for user intervention at all stages of the study that occur between the creation of initial tasks and obtaining the final results.

Keywords: mathematical modeling of chemical reactions, quantum chemical calculation, quantum chemical methods, software, Gaussian, shell program, automation of research