B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals

被引：817

作者：

Civalleri, Bartolomeo ^{[1
]}

Zicovich-Wilson, Claudio M. ^{[1
]}

Valenzano, Loredana ^{[1
]}

Ugliengo, Piero ^{[1
]}

机构：

[1] Univ Turin, Dipartimento Chim IFM & NIS, Ctr Excellence, I-10129 Turin, Italy

来源：

CRYSTENGCOMM | 2008年 / 10卷 / 04期

关键词：

D O I：

10.1039/b715018k

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The B3LYP method augmented with a damped empirical dispersion term ( - f( R)C-6/R-6) is shown to yield structures and cohesive energies, for a representative set of molecular crystals, in excellent agreement with experimental data. Vibrational lattice modes of crystalline urea are also reported to be very close to experiment. The role of the damping function in scaling the dispersion contribution has been analyzed as well as the relevance of the BSSE in the prediction of structure and cohesive energy.

引用

页码：405 / 410

页数：6

共 37 条

[21]

Hehre WJ., 1986, Ab Initio Molecular Orbital Theory

[22] Density functional theory augmented with an empirical dispersion term.: Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations [J].

Jurecka, Petr ;

Cerny, Jiri ;

Hobza, Pavel ;

Salahub, Dennis R. .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2007, 28 (02) :555-569

[23]

Koch W., 2000, CHEMISTS GUIDE DENSI

[24] DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A FUNCTIONAL OF THE ELECTRON-DENSITY [J].

LEE, CT ;

YANG, WT ;

PARR, RG .

PHYSICAL REVIEW B, 1988, 37 (02) :785-789

[25] LATTICE-VIBRATIONS IN DEUTERATED UREA [J].

LEFEBVRE, J ;

MORE, M ;

FOURET, R ;

HENNION, B ;

CURRAT, R .

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1975, 8 (13) :2011-2021

[26] Empirically augmented density functional theory for predicting lattice energies of aspirin, acetaminophen polymorphs, and ibuprofen homochiral and racemic crystals [J].

Li, Tonglei ;

Feng, Shaoxin .

PHARMACEUTICAL RESEARCH, 2006, 23 (10) :2326-2332

[27] A density-functional study of the intermolecular interactions of benzene [J].

Meijer, EJ ;

Sprik, M .

JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (19) :8684-8689

[28] Can the DFT-D method describe the full range of noncovalent interactions found in large biomolecules? [J].

Morgado, Claudio ;

Vincent, Mark A. ;

Hillier, Ian H. ;

Shan, Xiao .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2007, 9 (04) :448-451

[29] Energy ranking of molecular crystals using density functional theory calculations and an empirical van der Waals correction [J].

Neumann, MA ;

Perrin, MA .

JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (32) :15531-15541

[30] Semiempirical van der Waals correction to the density functional description of solids and molecular structures [J].

Ortmann, F. ;

Bechstedt, F. ;

Schmidt, W. G. .

PHYSICAL REVIEW B, 2006, 73 (20)

← 1 2 3 4 →