Range-Separated Hybrid Functionals with Variational Fitted Exact Exchange

被引：17

作者：

Delesma, Francisco A. ^{[1
]}

Geudtner, Gerald ^{[2
]}

Mejia-Rodriguez, Daniel

Calaminici, Patrizia ^{[1
,2
]}

Koster, Andreas M. ^{[1
,2
]}

机构：

[1] CINVESTAV, Programa Doctorado Nanociencias & Nanotecnol, Av Inst Politecn Nacl,2508,AP 14-740, Mexico City 07000, DF, Mexico

[2] CINVESTAV, Dept Quim, Av Inst Politecn Nacl,2508,AP 14-740, Mexico City 07000, DF, Mexico

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2018年 / 14卷 / 11期

关键词：

GENERALIZED-GRADIENT-APPROXIMATION; TRANSFER EXCITED-STATES; HARTREE-FOCK; CHARGE-TRANSFER; BASIS-SETS; DENSITY; COMPUTATION; IMPLEMENTATION; RESOLUTION; MOLECULES;

D O I：

10.1021/acs.jctc.8b00436

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：

This work presents a variationally fitted long-range exact exchange algorithm that can be used for the computation of range-separated hybrid density functionals in the linear combination of Gaussian type orbital (LCGTO) approximation. The obtained LCGTO energy and gradient expressions are free of four-center integrals and employ modified three-center integral recurrence relations to obtain optimal computational performance. The accuracy and performance of selected range-separated hybrid functionals with variational fitted long-range exact exchange are analyzed and discussed. A parallel implementation is presented and benchmarked.

引用

页码：5608 / 5616

页数：9

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