ArticleJournal of computational chemistry2022
Comparison of approximate intermolecular potentials for ab initio fragment calculations on medium sized N-heterocycles.
Article in Journal of computational chemistry, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Benchmarking Aspects of Ab Initio Fragment Models for Accurate Excimer Potential Energy Surfaces.Journal of chemical theory and computation · 2023Article
- Performance of Multilevel Methods for Excited States.The journal of physical chemistry. A · 2022Article
- Comparison of approximate intermolecular potentials for ab initio fragment calculations on medium sized N-heterocycles.Journal of computational chemistry · 2022Article
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5 authors.
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Abstract
The ground state intermolecular potential of bimolecular complexes of N-heterocycles is analyzed for the impact of individual terms in the interaction energy as provided by various, conceptually different theories. Novel combinations with several formulations of the electrostatic, Pauli repulsion, and dispersion contributions are tested at both short- and long-distance sides of the potential energy surface, for various alignments of the pyrrole dimer as well as the cytosine-uracil complex. The integration of a DFT/CCSD density embedding scheme, with dispersion terms from the effective fragment potential (EFP) method is found to provide good agreement with a reference CCSD(T) potential overall; simultaneously, a quantum mechanics/molecular mechanics approach using CHELPG atomic point charges for the electrostatic interaction, augmented by EFP dispersion and Pauli repulsion, comes also close to the reference result. Both schemes have the advantage of not relying on predefined force fields; rather, the interaction parameters can be determined for the system under study, thus being excellent candidates for ab initio modeling.
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