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Symmetry in Quantum and Computational Chemistry

Saint Petersburg State University, Universitetskaya Nab., 7/9, 199034 Saint Petersburg, Russia
ITMO University, Kronverksky Pr., 49, bldg. A, 197101 Saint Petersburg, Russia
Symmetry 2020, 12(12), 2028;
Received: 1 December 2020 / Accepted: 2 December 2020 / Published: 8 December 2020
(This article belongs to the Special Issue Symmetry in Quantum and Computational Chemistry)
Symmetry is a paradigm of quantum and computational chemistry (Figure 1). Modern ab initio (Hartree–Fock methods (HF), Møller–Plesset perturbation theory (MPn), configuration interaction (CI), coupled cluster (CC), quadratic configuration interaction (QCI), quantum chemistry composite methods (G2, G3, G4, T1, the Feller–Peterson–Dixon approach, the correlation consistent composite approach, complete basis set methods, Weizmann-n theories), multi-configurational self-consistent fields (MCSCF, including complete active space self-consistent field (CASSCF) and restricted active space self-consistent field (RASSCF)), multi-reference configuration interaction (MRCI), n-electron valence state perturbation theory (NEVPT), complete active space perturbation theory (CASPTn), state universal multi-reference coupled-cluster theory (SUMR-CC)) [1] and semi-empirical methods (Pariser–Parr–Pople method (PPP), complete neglect of differential overlap (CNDO), intermediate neglect of differential overlap (INDO), neglect of diatomic differential overlap (NDDO), modified intermediate neglect of differential overlap (MINDO), modified neglect of diatomic overlap (MNDO), Austin model 1 (AM1) and its reparameterized modification, Recife Model 1 (RM1), parametric method 3 (PM3) and its reparameterized modifications (PM6, PM7), semi-empirical ab initio model 1 (SAM1), Zerner’s intermediate neglect of differential overlap (ZINDO)) [2], as well as density functional theory (classical [3] and relativistic [4], as well as time-dependent [5] DFT) all widely use group theory formalism for the investigation of nature and various properties of different periodic chemical systems (crystalline solids, polymers, surfaces and films, as well as nanotubes) and molecules.
The aim of this Special Issue is to highlight and overview modern trends and attract the attention of the scientific community to the problem of symmetry in quantum and computational chemistry. All types of papers (reviews, mini-reviews, full papers, short communications, technical notes, highlights, etc.) are welcome for consideration.


This editorial article was written without attracting additional external funding from any scientific foundations.

Conflicts of Interest

The author declares no conflict of interest.


  1. Cramer, C.J. Essentials of Computational Chemistry: Theories and Models, 2nd ed.; John Wiley & Sons, Inc.: Hoboken, NJ, USA, 2002; ISBN 978-0-470-09182-1. [Google Scholar]
  2. Lowe, J.P.; Peterson, K. Quantum Chemistry, 3rd ed.; Academic Press: Cambridge, MA, USA, 2005; ISBN 978-0124575516. [Google Scholar]
  3. Koch, W.; Holthausen, M.C. A Chemist’s Guide to Density Functional Theory, 2nd ed.; Wiley-VCH: Weinheim, Germany, 2001; ISBN 978-3527303724. [Google Scholar]
  4. Engel, E. Relativistic Density Functional Theory. In Handbook of Relativistic Quantum Chemistry; Liu, W., Ed.; Springer: Berlin/Heidelberg, Germany, 2017; ISBN 978-3-642-40766-6. [Google Scholar]
  5. Ullrich, C. Time-Dependent Density-Functional Theory: Concepts and Applications (Oxford Graduate Texts); Oxford University Press: Oxford, UK, 2012; ISBN 978-0199563029. [Google Scholar]
Figure 1. Symmetry is a paradigm of quantum and computational chemistry.
Figure 1. Symmetry is a paradigm of quantum and computational chemistry.
Symmetry 12 02028 g001
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Novikov, A.S. Symmetry in Quantum and Computational Chemistry. Symmetry 2020, 12, 2028.

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Novikov AS. Symmetry in Quantum and Computational Chemistry. Symmetry. 2020; 12(12):2028.

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Novikov, Alexander S. 2020. "Symmetry in Quantum and Computational Chemistry" Symmetry 12, no. 12: 2028.

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