Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster Theory

标题
Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster Theory
作者
关键词
-
出版物
Journal of Chemical Theory and Computation
Volume 14, Issue 7, Pages 3524-3531
出版商
American Chemical Society (ACS)
发表日期
2018-06-09
DOI
10.1021/acs.jctc.8b00348

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