ArticleJournal of chemical theory and computation2021
Multilevel CC2 and CCSD in Reduced Orbital Spaces: Electronic Excitations in Large Molecular Systems.
Article in Journal of chemical theory and computation, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed, 2 citations in OpenAlex.
- Quantum Statistical Mechanics of Electronically Open Molecules: Reduced Density Operators.Journal of chemical theory and computation · 2025Article
- Time-Dependent Particle-Breaking Hartree-Fock Model for Electronically Open Molecules.The journal of physical chemistry. A · 2025Article
- Reduced Scaling Correlated Natural Transition Orbitals for Multilevel Coupled Cluster Calculations.The journal of physical chemistry. A · 2024Article
- Quantum Mechanical Versus Polarizable Embedding Schemes: A Study of the Xray Absorption Spectra of Aqueous Ammonia and Ammonium.Journal of chemical theory and computation · 2024Article
- Understanding X-ray absorption in liquid water using triple excitations in multilevel coupled cluster theory.Nature communications · 2024Article
- Triplet Excited States with Multilevel Coupled Cluster Theory.Journal of chemical theory and computation · 2023Article
- Reduced-Cost Second-Order Algebraic-Diagrammatic Construction Method for Core Excitations.Journal of chemical theory and computation · 2023Article
- Oscillator Strengths in the Framework of Equation of Motion Multilevel CC3.Journal of chemical theory and computation · 2022Article
- Linear-Scaling Implementation of Multilevel Hartree-Fock Theory.Journal of chemical theory and computation · 2021Article
- Multilevel CC2 and CCSD in Reduced Orbital Spaces: Electronic Excitations in Large Molecular Systems.Journal of chemical theory and computation · 2021Article
- Equation-of-Motion MLCCSD and CCSD-in-HF Oscillator Strengths and Their Application to Core Excitations.Journal of chemical theory and computation · 2020Article
Corrections and comments
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Authors and funding
4 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We present efficient implementations of the multilevel CC2 (MLCC2) and multilevel CCSD (MLCCSD) models. As the system size increases, MLCC2 and MLCCSD exhibit the scaling of the lower-level coupled cluster model. To treat large systems, we combine MLCC2 and MLCCSD with a reduced-space approach in which the multilevel coupled cluster calculation is performed in a significantly truncated molecular orbital basis. The truncation scheme is based on the selection of an active region of the molecular system and the subsequent construction of localized Hartree-Fock orbitals. These orbitals are used in the multilevel coupled cluster calculation. The electron repulsion integrals are Cholesky decomposed using a screening protocol that guarantees accuracy in the truncated molecular orbital basis and reduces computational cost. The Cholesky factors are constructed directly in the truncated basis, ensuring low storage requirements. Systems for which Hartree-Fock is too expensive can be treated by using a multilevel Hartree-Fock reference. With the reduced-space approach, we can handle systems with more than a thousand atoms. This is demonstrated for paranitroaniline in aqueous solution.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.