Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes

0396173 - ÚOCHB 2014 RIV US eng J - Článek v odborném periodiku
Sedlák, Robert - Janowski, T. - Pitoňák, M. - Řezáč, Jan - Pulay, P. - Hobza, Pavel
Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes.
Journal of Chemical Theory and Computation. Roč. 9, č. 8 (2013), s. 3364-3374. ISSN 1549-9618. E-ISSN 1549-9626
Grant CEP: GA ČR GBP208/12/G016
Grant ostatní: Operational Program Research and Development for Innovations(XE) CZ1.05/2.1.00/03/0058
Institucionální podpora: RVO:61388963
Klíčová slova: density functional theory * intermolecular interaction energies * correlated molecular calculations
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 5.310, rok: 2013

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.
Trvalý link: http://hdl.handle.net/11104/0224060