Počet záznamů: 1
Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes
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SYSNO ASEP 0396173 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes Tvůrce(i) Sedlák, Robert (UOCHB-X) RID
Janowski, T. (US)
Pitoňák, M. (SK)
Řezáč, Jan (UOCHB-X) RID, ORCID
Pulay, P. (US)
Hobza, Pavel (UOCHB-X) RID, ORCIDCelkový počet autorů 6 Zdroj.dok. Journal of Chemical Theory and Computation . - : American Chemical Society - ISSN 1549-9618
Roč. 9, č. 8 (2013), s. 3364-3374Poč.str. 11 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova density functional theory ; intermolecular interaction energies ; correlated molecular calculations Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP GBP208/12/G016 GA ČR - Grantová agentura ČR Institucionální podpora UOCHB-X - RVO:61388963 UT WOS 000323193500011 EID SCOPUS 84882394229 DOI 10.1021/ct400036b Anotace We evaluate the performance of the most widely used wave function, density functional theory, and semiempirical methods for the description of noncovalent interactions in a set of larger, mostly dispersion-stabilized noncovalent complexes (the L7 data set). The methods tested include MP2, MP3, SCS-MP2, SCS(MI)-MP2, MP2.5, MP2.X, MP2C, DFT-D, DFT-D3 (B3-LYP-D3, B-LYP-D3, TPSS-D3, PW6B95-D3, M06-2X-D3), and M06-2X, and semiempirical methods augmented with dispersion and hydrogen bonding corrections: SCC-DFTB-D, PM6-D, PM6-DH2, and PM6-3H4. The test complexes are the octadecane dimer, the guanine trimer, the circumcoronene center dot center dot center dot adenine dimer, the coronene dimer, the guanine-cytosine dimer, the circumcoronene center dot center dot center dot guanine-cytosine dimer, and an amyloid fragment trimer containing phenylalanine residues. The best performing method is MP2.5 with relative root-mean-square deviation (rRMSD) of 4%. It can thus be recommended as an alternative to the CCSD(T)/CBS (alternatively QCISD(T)/CBS) benchmark for molecular systems which exceed current computational capacity. The second best non-DFT method is MP2C with rRMSD of 8%. A method with the most favorable "accuracy/cost" ratio belongs to the DFT family: BLYP-D3, with an rRMSD of 8%. Semiempirical methods deliver less accurate results (the rRMSD exceeds 2596). Nevertheless, their absolute errors are close to some much more expensive methods, such as M06-2X, MP2, or SCS(MI)-MP2, and thus their price/performance ratio is excellent. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Rok sběru 2014
Počet záznamů: 1