Symmetry in Quantum and Computational Chemistrys S Symmetry Alexander S

Editorial Symmetry in Quantum and Computational ChemistryS S symmetry Alexander S. Novikov 1,2

Editorial1 Saint Petersburg State University, Universitetskaya Nab., 7/9, 199034 Saint Petersburg, Russian; [email protected] or [email protected] Symmetry2 ITMO University, Kronverk in Quantumsky Pr., 49, bldg. andA, 197101 Computational Saint Petersburg, Russian Chemistry

AlexanderReceived: 1 S. December Novikov 2020;1,2 Accepted: 2 December 2020; Published: 8 December 2020

1 Saint Petersburg State University, Universitetskaya Nab., 7/9, 199034 Saint Petersburg, Russia; [email protected] or [email protected] 2 ITMOSymmetry University, is a paradigm Kronverksky of quantum Pr., 49, bldg. and A, computational 197101 Saint Petersburg, chemistry Russia (Figure 1). Modern ab initio (Hartree–Fock methods (HF), Møller–Plesset perturbation theory (MPn), configuration interaction Received: 1 December 2020; Accepted: 2 December 2020; Published: 8 December 2020 (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 fieldsSymmetry (MCSCF, isincluding a paradigm complete of quantum active andspace computational self-consistent chemistry field (CASSCF) (Figure 1and). Modern restricted ab active initio (Hartree–Fockspace self-consistent methods field (HF), (RASSCF)), Møller–Plesset multi-refere perturbationnce configuration theory (MP interactionn), configuration (MRCI), interactionn-electron (CI),valence coupled state clusterperturbation (CC), quadratictheory (NEVPT), configuration complete interaction active space (QCI), perturbation quantum chemistry theory (CASPT compositen), statemethods universal (G2, G3, multi-reference G4, T1, the Feller–Peterson–Dixon coupled-cluster theory approach, (SUMR-CC)) the correlation[1] and semi-empirical consistent composite methods (Pariser–Parr–Popleapproach, complete basismethod set (PPP), methods, complete Weizmann- neglectn theories), of differential multi-configurational overlap (CNDO), self-consistent intermediate neglectfields (MCSCF, of differential including overlap complete (INDO), active neglect space of self-consistent diatomic differential field (CASSCF) overlap and (NDDO), restricted modified active intermediatespace self-consistent neglect fieldof differential (RASSCF)), overlap multi-reference (MINDO), configuration modified interactionneglect of (MRCI),diatomic n-electron overlap valence(MNDO), state Austin perturbation model 1 theory(AM1) (NEVPT),and its reparameterized complete active modification, space perturbation Recifetheory Model (CASPT 1 (RM1),n), parametricstate universal method multi-reference 3 (PM3) and coupled-cluster its reparameterized theory modifications (SUMR-CC)) [(PM6,1] and PM7), semi-empirical semi-empirical methods ab (Pariser–Parr–Popleinitio model 1 (SAM1), method Zerner's (PPP), intermediate complete neglect neglect of of differential differential overlap overlap (ZINDO)) (CNDO), [2], intermediate as well as densityneglect offunctional differential theory overlap (classical (INDO), [3] and neglect relati ofvistic diatomic [4], as di ffwellerential as time-dependent overlap (NDDO), [5] modifiedDFT) all widelyintermediate use group neglect theory of di formalismfferential overlap for the investigatio (MINDO), modifiedn of nature neglect and various of diatomic properties overlap of (MNDO),different Austinperiodic model chemical 1 (AM1) systems and its(crystalline reparameterized solids, polymers, modification, surfaces Recife and Model films, 1 (RM1),as well parametricas nanotubes) method and molecules.3 (PM3) and its reparameterized modifications (PM6, PM7), semi-empirical ab initio model 1 (SAM1), Zerner’sThe intermediateaim of this Special neglect Issue of di isff toerential highlight overlap and overview (ZINDO)) modern [2], as well trends as density and attract functional the attention theory (classicalof the scientific [3] and community relativistic to [ 4the], as problem well as of time-dependent symmetry in quantum [5] DFT) and all computational widely use group chemistry. theory Allformalism types forof papers the investigation (reviews, ofmini-reviews, nature and various full papers, properties short of dicommunications,fferent periodic chemicaltechnical systems notes, (crystallinehighlights, etc.) solids, are polymers, welcome surfacesfor consideration. and films, as well as nanotubes) and molecules.

Figure 1. Symmetry is a paradigm of quantum and computational chemistry.

SymmetryThe 2020 aim, 12 of, x; this doi:Special FOR PEER Issue REVIEW is to highlight and overview modern trendswww.mdpi.com/journal/symmetry 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.

Symmetry 2020, 12, 2028; doi:10.3390/sym12122028 www.mdpi.com/journal/symmetry Symmetry 2020, 12, 2028 2 of 2

Funding: This editorial article was written without attracting additional external funding from any scientific foundations. Conflicts of Interest: The author declares no conflict of interest.

References

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. 2. Lowe, J.P.; Peterson, K. Quantum Chemistry, 3rd ed.; Academic Press: Cambridge, MA, USA, 2005; ISBN 978-0124575516. 3. Koch, W.; Holthausen, M.C. A Chemist’s Guide to Density Functional Theory, 2nd ed.; Wiley-VCH: Weinheim, Germany, 2001; ISBN 978-3527303724. 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. 5. Ullrich, C. Time-Dependent Density-Functional Theory: Concepts and Applications (Oxford Graduate Texts); Oxford University Press: Oxford, UK, 2012; ISBN 978-0199563029.

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