While computational chemistry continues to play a growing role in chemical research, issues with access and the timing of when these tools are introduced to chemistry students remain as barriers to wider interest and use. The accessibility of free software for chemical modeling has increased in recent years, promoting the inclusion of computational exercises at small undergraduate or secondary education institutions. However, as many computational chemistry methods are based on advanced theories, students are often not exposed to computational chemistry until organic or physical chemistry courses. This work looks at using an open-source code to introduce computational chemistry in first-year or introductory level courses while enhancing understanding of the Aufbau principle, electron configurations, and ionization energy. Additionally, this hands-on, interactive laboratory activity promotes important workplace skills such as collaboration, data analysis, graphical interpretation, and critical thinking.
Metz et al. (Tue,) studied this question.