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

被引：797

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

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