Assessment of the ωB97 family for excited-state calculations

被引：147

作者：

Jacquemin, Denis ^{[2
]}

Perpete, Eric A. ^{[2
]}

Ciofini, Ilaria ^{[1
]}

Adamo, Carlo ^{[1
]}

机构：

[1] Ecole Natl Super Chim Paris, Lab Electrochim & Chim Analyt, UMR CNRS ENSCP 7575, F-75321 Paris 05, France

[2] Fac Univ Notre Dame Paix, Grp Chim Phys Theor & Struct, B-5000 Namur, Belgium

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2011年 / 128卷 / 01期

关键词：

TD-DFT; Range-separated hybrids; omega B97; Benchmarks; DENSITY-FUNCTIONAL THEORY; CHARGE-TRANSFER; ELECTRONIC-TRANSITION; ABSORPTION-SPECTRA; LARGE MOLECULES; SHORT-RANGE; HYBRID; EXCHANGE; PERFORMANCE; GRADIENT;

D O I：

10.1007/s00214-010-0783-x

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 benchmark three recently proposed range-separated hybrids, namely omega B97, omega B97X and omega B97XD in the framework of time-dependent density functional theory simulations of electronic absorption spectra. Comparisons are made with both theoretical estimates obtained by highly correlated approaches and experimental wavelengths of maximal absorption measured for important classes of pi -> pi and n -> pi* chromogens. The amplitude of the errors induced by the lack of vibronic coupling in our computational model is also evaluated for five dyes. The performances of the omega B97 group are systematically compared to the results of other global and range-separated hybrids. It turns out that omega B97XD provides, in general, more accurate estimates than omega B97X and omega B97.

引用

页码：127 / 136

页数：10

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