New range-separated hybrids based on the TCA density functional

被引：4

作者：

Hermet, Jessica ^{[2
]}

Cortona, Pietro ^{[1
]}

Adamo, Carlo ^{[2
]}

机构：

[1] Ecole Cent Paris, UMR 8580, Lab Struct Proprietes & Modelisat Solides, F-92295 Chatenay Malabry, France

[2] Chim ParisTech, CNRS, UMR 7575, Lab Electrochim Chim Interfaces & Modelisat Energ, F-75231 Paris 05, France

来源：

CHEMICAL PHYSICS LETTERS | 2012年 / 519-20卷

关键词：

GENERALIZED-GRADIENT-APPROXIMATION; MOLECULAR-ORBITAL METHODS; CORRELATION-ENERGY; HARTREE-FOCK; EXCHANGE; PERFORMANCES; THERMOCHEMISTRY; SYSTEMS; MODEL;

D O I：

10.1016/j.cplett.2011.11.027

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 have applied the Hirao and coworkers' range-separation procedure to the recently proposed (GGA-like) TCA functional and to the global hybrid obtained from it by using the theoretical mixing coefficient a(0) = 0.25. The range-separation parameter omega has been determined by optimizing the performances for some commonly used benchmark databases. Successively, we have applied the resulting functionals to the calculation of some vertical excitation energies. We have found that the range-separation procedure strongly improves the performances of both the TCA functional and its global hybrid. The results are better than those obtained by the corresponding range-separated hybrids based on the PBE functional. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：145 / 149

页数：5

共 34 条

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