On the performance of the semiempirical quantum mechanical PM6 and PM7 methods for noncovalent interactions

被引：126

作者：

Hostas, Jiri ^{[1
]}

Rezac, Jan ^{[1
]}

Hobza, Pavel ^{[1
,2
]}

机构：

[1] Acad Sci Czech Republ, Inst Organ Chem & Biochem, CR-16610 Prague, Czech Republic

[2] Palacky Univ, Reg Ctr Adv Technol & Mat, Dept Phys Chem, Olomouc 77146, Czech Republic

来源：

CHEMICAL PHYSICS LETTERS | 2013年 / 568卷

关键词：

INTERACTION ENERGIES; WAVE-FUNCTION; NDDO APPROXIMATIONS; BENCHMARK DATABASE; BONDING CORRECTION; SIDE-CHAIN; DISPERSION; OPTIMIZATION; PARAMETERS; BINDING;

D O I：

10.1016/j.cplett.2013.02.069

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this Letter, we compare the recently released semiempirical method PM7 with its predecessor, PM6 with post-SCF corrections. These corrections were introduced in order to improve the description of noncovalent interactions (dispersion, hydrogen bonds and halogen bonds) and have become an integral part of PM7. A large collection of data on noncovalent interactions, covering not only interaction energies but also conformational changes and geometries, is used as a benchmark. Among the methods tested, PM6 with the latest corrections (PM6-D3H4X) yields the best results. PM7 yields only slightly worse results but brings additional improvements in the description of other molecular properties. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：161 / 166

页数：6

共 28 条

[21] RM1: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I [J].

Rocha, Gerd B. ;

Freire, Ricardo O. ;

Simas, Alfredo M. ;

Stewart, James J. P. .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2006, 27 (10) :1101-1111

[22]

Sedlak R., 2013, UNPUB

[23] Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements [J].

Stewart, James J. P. .

JOURNAL OF MOLECULAR MODELING, 2007, 13 (12) :1173-1213

[24] Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters [J].

Stewart, James J. P. .

JOURNAL OF MOLECULAR MODELING, 2013, 19 (01) :1-32

[25] Application of the PM6 method to modeling proteins [J].

Stewart, James J. P. .

JOURNAL OF MOLECULAR MODELING, 2009, 15 (07) :765-805

[26] OMx-D:: Semiempirical methods with orthogonalization and dispersion corrections.: Implementation and biochemical application [J].

Tuttle, Tell ;

Thiel, Walter .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2008, 10 (16) :2159-2166

[27] Benchmark database on isolated small peptides containing an aromatic side chain:: comparison between wave function and density functional theory methods and empirical force field [J].

Valdes, Haydee ;

Pluhackova, Kristyna ;

Pitonak, Michal ;

Rezac, Jan ;

Hobza, Pavel .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2008, 10 (19) :2747-2757

[28]

Werner H.-J., MOLPRO VERSION 2012

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