Benchmarking Aspects of Ab Initio Fragment Models for Accurate Excimer Potential Energy Surfaces.

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. In this work different aspects of fragment-based approaches are studied on noncovalently bound molecular complexes with interacting chromophores of the fragments, such as π-stacked nucleobases. The interaction of the fragments is considered at two distinct steps. First, the states localized on the fragments are described in the presence of the other fragment(s); for this we test two approaches. One method is founded on QM/MM principles, only including the electrostatic interaction between the fragments in the electronic structure calculation with Pauli repulsion a

SUBMITTER: Barcza B 

PROVIDER: S-EPMC10694823 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature