期刊
CHEMICAL PHYSICS LETTERS
卷 701, 期 -, 页码 7-14出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2018.04.014
关键词
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资金
- Villum Foundation
- Lundbeck Foundation
- Danish e-Infrastructure Cooperation (DeiC)
- Danish Council for Independent Research through a Sapere Aude III grant [DFF - 4002-00015]
The resolution-of-the-identity approximation (RI) is a standard tool to accelerate the evaluation of two electron repulsion integrals. However introducing further approximations on top of for example RIMP2, makes it important to check again the made choices. Usually the so called Coulomb metric is used. An alternative is the less accurate overlap metric, which has the benefit of a faster decay with distance. We encountered both choices in our atomic batched tensor decomposed MP2 (AB-MP2) and went with the Coulomb metric for the safe choice. In this work we re-investigate the choice of Coulomb and overlap metric for RI-MP2 and AB-MP2. (C) 2018 Elsevier B.V. All rights reserved.
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