DSD-BLYP: A General Purpose Double Hybrid Density Functional Including Spin Component Scaling and Dispersion Correction

被引：335

作者：

Kozuch, Sebastian ^{[1
]}

Gruzman, David ^{[1
]}

Martin, Jan M. L. ^{[1
]}

机构：

[1] Weizmann Inst Sci, Dept Organ Chem, IL-76100 Rehovot, Israel

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2010年 / 114卷 / 48期

关键词：

CONSISTENT BASIS-SETS; PLESSET PERTURBATION-THEORY; ZETA VALENCE QUALITY; MOLLER-PLESSET; AB-INITIO; VIBRATIONAL FREQUENCIES; SCALED MP2; STACKING INTERACTIONS; COMPUTATIONAL METHODS; PERICYCLIC-REACTIONS;

D O I：

10.1021/jp1070852

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：

We present a general purpose double-hybrid DFT parametrization based on the BLYP functional, spin-component scaled (SCS) MP2-like correlation and a dispersion correction, called DSD-BLYP. Six training sets were used, including main group and transition state thermochemistry, kinetics, and dispersion forces. This new parametrization is usually 10-15% more accurate than the already exceptional B2GP-PLYP double hybrid, at the same computational cost. Its principal benefit is greater robustness for systems with significant nondynamical correlation. If a scaling factor is included in the harmonic frequency calculations, B2GP-PLYP was found to give very accurate results for kinetics, thermochemistry, and frequencies.

引用

页码：20801 / 20808

页数：8

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