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

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journal contribution
posted on 13.05.2014, 00:00 by Achintya Kumar Dutta, Jitendra Gupta, Himadri Pathak, Nayana Vaval, Sourav Pal
We present an N5 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.