QUANTUM CHEMICAL BENCHMARK ENERGY AND GEOMETRY DATABASE FOR MOLECULAR CLUSTERS AND COMPLEX MOLECULAR SYSTEMS (www.begdb.com): A USERS MANUAL AND EXAMPLES

被引：147

作者：

Rezac, Jan ^{[1
,2
]}

Jurecka, Petr ^{[3
]}

Riley, Kevin E. ^{[1
,2
]}

Cerny, Jiri ^{[1
,2
]}

Valdes, Haydee ^{[1
,2
]}

Pluhackova, Kristyna ^{[1
,2
]}

Berka, Karel ^{[1
,2
]}

Rezac, Tomas ^{[1
,2
]}

Pitonak, Michal ^{[1
,2
]}

Vondrasek, Jiri ^{[1
,2
]}

Hobza, Pavel ^{[1
,2
,3
]}

机构：

[1] Acad Sci Czech Republ, Inst Organ Chem & Biochem, CR-16610 Prague 6, Czech Republic

[2] Ctr Biomol & Complex Syst, CR-16610 Prague 6, Czech Republic

[3] Palacky Univ, Dept Phys Chem, Olomouc 77146, Czech Republic

来源：

COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS | 2008年 / 73卷 / 10期

关键词：

Ab initio calculations; CCSD(T); Coupled cluster method; Internet database; Molecular clusters;

D O I：

10.1135/cccc20081261

中图分类号：

O6 [化学];

学科分类号：

0703 [化学];

摘要：

Our previous benchmark CCSD(T)/ complete basis set limit calculations were collected into a database named begdb - Benchmark Energy and Geometry DataBase. Web-based interface to this database was prepared and is available at www.begdb.com. Users can browse, search and plot the data online or download structures and energy tables.

引用

页码：1261 / 1270

页数：10

共 60 条

[1]

Density functional theory including dispersion corrections for intermolecular interactions in a large benchmark set of biologically relevant molecules [J].

Antony, Jens ;

Grimme, Stefan .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2006, 8 (45) :5287-5293

[2]

The role of dispersion correction to DFT for modelling weakly bound molecular complexes in the ground and excited electronic states [J].

Barone, Vincenzo ;

Biczysko, Malgorzata ;

Pavone, Michele .

CHEMICAL PHYSICS, 2008, 346 (1-3) :247-256

[3]

Semiempirical double-hybrid density functional with improved description of long-range correlation [J].

Benighaus, Tobias ;

DiStasio, Robert A., Jr. ;

Lochan, Rohini C. ;

Chai, Jeng-Da ;

Head-Gordon, Martin .

JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (12) :2702-2712

[4]

Investigation of the benzene-dimer potential energy surface:: DFT/CCSD(T) correction scheme [J].

Bludsky, Ota ;

Rubes, Miroslav ;

Soldan, Pavel ;

Nachtigall, Petr .

JOURNAL OF CHEMICAL PHYSICS, 2008, 128 (11)

[5]

An application of the van der Waals density functional: Hydrogen bonding and stacking interactions between nucleobases [J].

Cooper, Valentino R. ;

Thonhauser, T. ;

Langreth, David C. .

JOURNAL OF CHEMICAL PHYSICS, 2008, 128 (20)

[6]

Calculation of weakly polar interaction energies in polypeptides using density functional and local Moller-Plesset perturbation theory [J].

Csontos, Jozsef ;

Palermo, Nicholas Y. ;

Murphy, Richard F. ;

Lovas, Sandor .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2008, 29 (08) :1344-1352

[7]

The post-SCF quantum chemistry characteristics of the guanine-guanine stacking B-DNA [J].

Cysewski, Piotr ;

Czyznikowska, Zaneta ;

Zalesny, Robert ;

Czelen, Przemyslaw .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2008, 10 (19) :2665-2672

[8]

Optimized spin-component scaled second-order Moller-Plesset perturbation theory for intermolecular interaction energies [J].

Distasio, Robert A., Jr. ;

Head-Gordon, Martin .

MOLECULAR PHYSICS, 2007, 105 (08) :1073-1083

[9]

Parametrization of an empirical correction term to density functional theory for an accurate description of π-stacking interactions in nucleic acids [J].

Ducere, Jean-Marie ;

Cavallo, Luigi .

JOURNAL OF PHYSICAL CHEMISTRY B, 2007, 111 (45) :13124-13134

[10]

Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties [J].

Elstner, M ;

Porezag, D ;

Jungnickel, G ;

Elsner, J ;

Haugk, M ;

Frauenheim, T ;

Suhai, S ;

Seifert, G .

PHYSICAL REVIEW B, 1998, 58 (11) :7260-7268

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