QSym2: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure

• Published in: Journal of chemical theory and computation 2024-01, Vol.20 (1), p.114-133
• Main Authors: Huynh, Bang C, Wibowo-Teale, Meilani, Wibowo-Teale, Andrew M
• Format: Article
• Language: English
• Subjects: Broken symmetry; Electric fields; Electronic structure; Group theory; Hydrogen fluoride; Molecular orbitals; Quantum chemistry; Representations; Symmetry
• ISSN: 1549-9618; 1549-9626
• DOI: 10.1021/acs.jctc.3c01118

Symmetry provides a powerful machinery to classify, interpret, and understand quantum-mechanical theories and results. However, most contemporary quantum chemistry packages lack the ability to handle degeneracy and symmetry breaking effects, especially in non-Abelian groups, and they are not able to characterize symmetry in the presence of external magnetic or electric fields. In this article, a program written in Rust entitled QSym2 that makes use of group and representation theories to provide symmetry analysis for a wide range of quantum-chemical calculations is introduced. With its ability to generate character tables symbolically on-the-fly and by making use of a generic symmetry-orbit-based representation analysis method formulated in this work, QSym2 is able to address all of these shortcomings. To illustrate these capabilities of QSym2, four sets of case studies are examined in detail in this article: (i) high-symmetry C84H64, C60, and B9– to demonstrate the analysis of degenerate molecular orbitals (MOs); (ii) octahedral Fe(CN)63– to demonstrate the analysis of symmetry-broken determinants and MOs; (iii) linear hydrogen fluoride in a magnetic field to demonstrate the analysis of magnetic symmetry; and (iv) equilateral H3+ to demonstrate the analysis of density symmetries.