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Publication Detail
A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations.
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Publication Type:Journal article
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Publication Sub Type:Article
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Authors:Pan X, Nam K, Epifanovsky E, Simmonett AC, Rosta E, Shao Y
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Publisher:American Institute of Physics
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Publication date:14/01/2021
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Pagination:024115
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Journal:Journal of Chemical Physics
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Volume:154
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Issue:2
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Status:Published
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Country:United States
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Print ISSN:0021-9606
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Language:eng
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Author URL:
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Full Text URL:
Abstract
In a previous work [Pan et al., Molecules 23, 2500 (2018)], a charge projection scheme was reported, where outer molecular mechanical (MM) charges [>10 Å from the quantum mechanical (QM) region] were projected onto the electrostatic potential (ESP) grid of the QM region to accurately and efficiently capture long-range electrostatics in ab initio QM/MM calculations. Here, a further simplification to the model is proposed, where the outer MM charges are projected onto inner MM atom positions (instead of ESP grid positions). This enables a representation of the long-range MM electrostatic potential via augmentary charges (AC) on inner MM atoms. Combined with the long-range electrostatic correction function from Cisneros et al. [J. Chem. Phys. 143, 044103 (2015)] to smoothly switch between inner and outer MM regions, this new QM/MM-AC electrostatic model yields accurate and continuous ab initio QM/MM electrostatic energies with a 10 Å cutoff between inner and outer MM regions. This model enables efficient QM/MM cluster calculations with a large number of MM atoms as well as QM/MM calculations with periodic boundary conditions.
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