Computational Chemistry Activities with Avogadro and ORCA

Abstract

Computational chemistry modeling activities that took place as part of a course in physical chemistry are described. The main software tools used by the students were Avogadro and ORCA, which are freely available on the Internet for academic use. Avogadro is molecular visualization software, which can be used not only to prepare input files for a range of computational chemistry software but also to visualize output files from them. ORCA is an ab initio quantum chemistry program containing modern electronic structure methods, such as density functional theory, many-body perturbation, coupled cluster, multireference methods, and semiempirical quantum chemistry methods. Four introductory level computational chemistry activities are described for use in general chemistry and physical chemistry laboratory courses and all are suitable for virtual learning environments. Details of our implementation and the educational value of this work are discussed. In addition, a Student Assessment of their Learning Gains (SALG) survey was conducted after the implementation and the results are reported.