ArticleThe journal of physical chemistry. A2022
Performance of Multilevel Methods for Excited States.
Article in The journal of physical chemistry. A, 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, 18 citations in OpenAlex.
- Extending the Projection-Based Embedding Technique to Open-Shell Systems Using the Huzinaga Equation.Journal of chemical theory and computation · 2025Article
- Overview of Developments in the MRCC Program System.The journal of physical chemistry. A · 2025Article
- Benchmarking Aspects of Ab Initio Fragment Models for Accurate Excimer Potential Energy Surfaces.Journal of chemical theory and computation · 2023Article
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Authors and funding
6 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The performance of multilevel quantum chemical approaches, which utilize an atom-based system partitioning scheme to model various electronic excited states, is studied. The considered techniques include the mechanical-embedding (ME) of "our own N-layered integrated molecular orbital and molecular mechanics" (ONIOM) method, the point charge embedding (PCE), the electronic-embedding (EE) of ONIOM, the frozen density-embedding (FDE), the projector-based embedding (PbE), and our local domain-based correlation method. For the investigated multilevel approaches, the second-order algebraic-diagrammatic construction [ADC(2)] approach was utilized as the high-level method, which was embedded in either Hartree-Fock or a density functional environment. The XH-27 test set of Zech et al. [
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Registered trials
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