Partitioned EOMEA-MBPT(2): An Efficient N5 Scaling Method for Calculation of Electron Affinities
Partitioned EOMEA-MBPT(2): An Efficient N5 Scaling Method for Calculation of Electron Affinities
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DOI：
10.1021/ct4009409
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发表时间：
2014-05-01
影响因子：
5.5
通讯作者：
Pal, Sourav
中科院分区：
文献类型：
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作者：
Dutta, Achintya Kumar;Gupta, Jitendra;Pal, Sourav
基于矩阵划分技术和微扰近似，对标准emea - ccsd方法进行了N-5标度修正。与标准emea - ccsd方法相比，该方法具有更低的计算尺度和更小的存储需求，因此可用于计算大分子和簇的电子亲和度。新方法的性能和能力已与标准emea - ccsd方法进行了基准测试，测试集为20个小分子，平均绝对偏差仅为0.03 eV。用该方法进一步研究了DNA和RNA核碱基的电子亲和力，结果与实验值吻合良好。
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.