. . "Pulay, Peter" . "Janowski, Tomasz" . . "Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes" . . "RIV/00216208:11310/13:10191333" . "http://dx.doi.org/10.1021/ct400036b" . . . . . "\u0158ez\u00E1\u010D, Jan" . . . "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 %22accuracy/cost%22 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."@en . . . . "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 %22accuracy/cost%22 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." . "GB - Spojen\u00E9 kr\u00E1lovstv\u00ED Velk\u00E9 Brit\u00E1nie a Severn\u00EDho Irska" . "RIV/00216208:11310/13:10191333!RIV14-GA0-11310___" . "Hobza, Pavel" . . "Journal of Chemical Theory and Computation" . "Sedl\u00E1k, R\u00F3bert" . "000323193500011" . "1549-9618" . "9" . "[A51BC05D6DEF]" . "1"^^ . "8" . "59318" . . "11"^^ . "I, P(ED2.1.00/03.0058), P(GBP208/12/G016)" . . . "11310" . "Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes"@en . "correlated molecular calculations; intermolecular interaction energies; density functional theory"@en . . "Pito\u0148\u00E1k, Michal" . "10.1021/ct400036b" . "6"^^ . "Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes" . "Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes"@en .