ArticleJournal of chemical theory and computation2020
Equation-of-Motion MLCCSD and CCSD-in-HF Oscillator Strengths and Their Application to Core Excitations.
Article in Journal of chemical theory and computation, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
What it found
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Who cites it
11 citing papers in PubMed, 1 citations in OpenAlex.
- An Improved Virtual Orbital Driven Similarity Renormalization Group Approach for Core-Ionized and Core-Excited States.Journal of chemical theory and computation · 2025Article
- Benchmark Study of Core-Ionization Energies with the Generalized Active Space-Driven Similarity Renormalization Group.Journal of chemical theory and computation · 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
- 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
- Implementation of Occupied and Virtual Edmiston-Ruedenberg Orbitals Using Cholesky Decomposed Integrals.Journal of chemical theory and computation · 2022Article
- NitrogenThe journal of physical chemistry letters · 2021Article
- Sulfur Molecules in Space by X-rays: A Computational Study.ACS earth & space chemistry · 2021Article
- Multilevel Density Functional Theory.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
2 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We present an implementation of equation-of-motion oscillator strengths for the multilevel CCSD (MLCCSD) model where CCS is used as the lower level method (CCS/CCSD). In this model, the double excitations of the cluster operator are restricted to an active orbital space, whereas the single excitations are unrestricted. Calculated nitrogen K-edge spectra of adenosine, adenosine triphosphate (ATP), and an ATP-water system are used to demonstrate the performance of the model. Projected atomic orbitals (PAOs) are used to partition the virtual space into active and inactive orbital sets. Cholesky decomposition of the Hartree-Fock density is used to partition the occupied orbitals. This Cholesky-PAO partitioning is cheap, scaling as
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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.