Partitioned EOMEA-MBPT(2): An Efficient N5 Scaling Method for Calculation of Electron Affinities

被引：29

作者：

Dutta, Achintya Kumar ^{[1
]}

Gupta, Jitendra ^{[1
]}

Pathak, Himadri ^{[1
]}

Vaval, Nayana ^{[1
]}

Pal, Sourav ^{[1
]}

机构：

[1] CSIR Natl Chem Lab, Div Phys Chem, Pune 411008, Maharashtra, India

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2014年 / 10卷 / 05期

关键词：

COUPLED-CLUSTER METHOD; MOLECULAR-ORBITAL CALCULATIONS; BODY PERTURBATION-THEORY; NUCLEIC-ACID BASES; EXCITATION-ENERGIES; FOCK-SPACE; OPEN-SHELL; TRIPLE EXCITATIONS; EXCESS ELECTRONS; AQUEOUS-SOLUTION;

D O I：

10.1021/ct4009409

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 present an N-5 scaling modification to the standard EOMEA-CCSD method, based on the matrix partitioning technique and perturbative approximations. The method has lower computational scaling and smaller storage requirements than the standard EOMEA-CCSD method and, therefore, can be used to calculate electron affinities of large molecules and clusters. The performance and capabilities of the new method have been benchmarked with the standard EOMEA-CCSD method, for a test set of 20 small molecules, and the average absolute deviation is only 0.03 eV. The method is further used to investigate electron affinities of DNA and RNA nucleobases, and the results are in excellent agreement with the experimental values.

引用

页码：1923 / 1933

页数：11

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