Probing the performances of HISS functionals for the description of excited states of molecular systems

被引：1

作者：

Paulino Neto, Romain ^{[1
]}

Jacquemin, Denis ^{[2
,3
]}

Adamo, Carlo ^{[1
,3
]}

Ciofini, Ilaria ^{[1
]}

机构：

[1] Ecole Natl Super Chim Paris, Chim ParisTech, CNRS UMR 7575, LECIME, F-75231 Paris 05, France

[2] Univ Nantes, UMR CNRS 6230, Lab CEISAM, F-44322 Nantes 3, France

[3] Inst Univ France, F-75005 Paris, France

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2013年 / 132卷 / 11期

基金：

欧洲研究理事会;

关键词：

DFT; TD-DFT; Intermediate range-separated hybrids; Excited states; GENERALIZED-GRADIENT-APPROXIMATION; RANGE; ENERGIES; RYDBERG;

D O I：

10.1007/s00214-013-1396-y

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：

The performances of two range-separated functionals (HISS-A and HISS-B), recently developed by Savin and collaborators, and including a fraction of HF exchange for an intermediate range of interelectronic distance, have been tested for the prediction of vertical excited state energies over three benchmark sets of molecules mainly probing valence and intramolecular charge-transfer transitions in small- to medium-size organic compounds. The results obtained show that HISS-B outperforms HISS-A providing results that are, for singlet-to-singlet excitations, at least in line with those of more traditional long-range-separated hybrids such as LC-PBE or CAM-B3LYP possessing the correct asymptotic behavior and, in the case of larger compounds, close to those provided by global hybrids.

引用

页码：1 / 7

页数：7

共 31 条

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