Toward Enabling Large-Scale Open-Shell Equation-of-Motion Coupled Cluster Calculations: Triplet States of β-Carotene

被引：10

作者：

Hu, Han-Shi ^{[1
]}

Bhaskaran-Nair, Kiran ^{[1
]}

Apra, Edoardo ^{[1
]}

Govind, Niranjan ^{[1
]}

Kowalski, Karol ^{[1
]}

机构：

[1] Pacific NW Natl Lab, William R Wiley Environm Mol Sci Lab, Richland, WA 99352 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2014年 / 118卷 / 39期

关键词：

EXCITED ELECTRONIC STATES; SYMMETRY-ADAPTED-CLUSTER; GAUSSIAN-BASIS SETS; SINGLET FISSION; CONFIGURATION-INTERACTION; EXCITATION-ENERGIES; WAVE-FUNCTION; MOLECULAR-SYSTEMS; DOUBLES MODEL; CLOSED-SHELL;

D O I：

10.1021/jp5021214

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：

In this paper we discuss the application of novel parallel implementation of the coupled cluster (CC) and equation-of-motion coupled cluster methods (EOMCC) in calculations of excitation energies of triplet states in beta-carotene. Calculated excitation energies are compared with experimental data, where available. We also provide a detailed description of the new parallel algorithms for iterative CC and EOMCC models involving singles and doubles excitations.

引用

页码：9087 / 9093

页数：7

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