Beyond the Scope of Each Computational Chemistry

Abstract

Due to recent advances in computational chemistry, not only computers and analysis programs in crystal structure analysis, but also TD-DFT calculations related to intramolecular electronic states and energies have been easily performed, and detailed discussions have become possible. On the other hand, how to discuss information such as intermolecular interactions, molecular assembly states, and packing, which is beyond the scope of application of each computational chemistry program and theory, is still a subject of research. Here, authors would like to consider what is possible and difficult using a program, for example, Hirshfeld surface analysis.