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Raw data for the paper 'Mutually polarizable QM/MM model with in situ optimized localized basis functions'

Authors :
Dziedzic, Jacek
Publication Year :
2021
Publisher :
GdaƄsk University of Technology, 2021.

Abstract

This dataset contains raw data used to generate plots in the paper Mutually polarizable QM/MM model with in situ optimized localized basis functions. The paper is devoted to a second generation of the TINKTEP model -- an QM/MM approach combining linear-scaling DFT (ONETEP) and a polarizable force field (AMOEBA).

Details

Database :
OpenAIRE
Accession number :
edsair.r3b099df0bc2..31d6b8e2d4683d7510e2a5c0a70138c7
Full Text :
https://doi.org/10.1063/1.5080384