Efficient Computational Chemistry Protocol Implementations for Chemical Research in Pandemic Situation

Abstract

During the COVID-19 pandemic situation, accessing a chemical laboratory becomes problematic. The issues emerge not only for experimentalists but also for computational chemists who require additional access to the computer hardware for maintenance purposes. As a result, a predictive computational chemistry study is required before conducting laboratory research, which necessitates access to the laboratory. Therefore, in the present work, an efficient and user-friendly command-line interface software is developed to speed up the whole research in the field of Computational Chemistry. The software can be installed easily in elastic computing systems, personal computers, and other high-performance computing environments. The software employed both classical and quantum mechanics to perform fast calculations that could quickly predict physical and chemical properties. Therefore, by using the implemented tools, the experimentalists can predict possible reaction routes quickly, reducing the time in the lab, and thus preventing the virus exposal.