Benchmarking Aspects of Ab Initio Fragment Models for Accurate Excimer Potential Energy Surfaces.
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DOI: 10.1021/acs.jctc.3c00104
Abstract: While Coupled-Cluster methods have been proven to provide an accurate description of excited electronic states, the scaling of the computational costs with the system size limits the degree for which these methods can be applied.… read more here.
Keywords: accurate excimer; initio fragment; fragment models; models accurate ... See more keywords