Density-based errors in mixed-basis mean-field electronic structure, with implications for embedding and QM/MM methods

Author:

Lee Sebastian J.R.,Miyamoto Kaito,Ding Feizhi,Manby Frederick R.,Miller Thomas F.

Funder

Office of Science of the U.S. Department of Energy

U.S. Army Research Laboratory

Caltech Resnick Institute

Toyota Central R&D Labs, Inc.

Engineering and Physical Sciences Research Council

Camille Dreyfus Teacher-Scholar Award

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Cited by 4 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

1. Multistate QM/QM Extrapolation of UV/Vis Absorption Spectra with Point Charge Embedding;Journal of Chemical Theory and Computation;2020-05-27

2. Embedded Mean-Field Theory for Solution-Phase Transition-Metal Polyolefin Catalysis;Journal of Chemical Theory and Computation;2020-05-22

3. Dual Basis Set Approach for Density Functional and Wave Function Embedding Schemes;Journal of Chemical Theory and Computation;2018-07-26

4. Linear-Response Time-Dependent Embedded Mean-Field Theory;Journal of Chemical Theory and Computation;2017-08-30

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