ArticleJournal of chemical theory and computation2025
Approximation to Second Order N-Electron Valence State Perturbation Theory: Limiting the Wave Function within Singles.
Article in Journal of chemical theory and computation, 2025. 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.
- Projection-Based DMRG-in-DFT Embedding Corrected by Nonadditive Exchange-Correlation.Journal of chemical theory and computation · 2026Article
- Stochastic-SplitGAS: A Quantum Monte Carlo Multi-Reference Perturbation Theory Based on the Imaginary-Time Evolution of Effective Hamiltonians.Journal of chemical theory and computation · 2025Article
- Evaluation of Approximate Fourth-Order N-Electron Valence Perturbation Theory (NEVPT4(SD)) for the Excited States of Organic Molecules.Journal of chemical theory and computation · 2025Article
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Inspired by the linearized adiabatic connection (AC0) theory, an approximation to second-order N-electron valence state perturbation theory (NEVPT2) has been developed, termed NEVPT within singles (NEVPTS). This approach utilizes amplitudes derived from approximate single-excitation wave functions, requiring only 3rd-order reduced density matrices (RDMs). Consequently, it avoids the computational bottleneck associated with the construction of 4th-order RDMs in NEVPT2. The NEVPTS method demonstrates comparable performance to NEVPT2 in describing potential energy curves for diatomic molecules and singlet-triplet gaps in biradicals, while achieving superior accuracy to AC0 in these applications. For excitation energies of organic molecules, NEVPTS is less accurate than NEVPT2. The overall performance and computational costs of the NEVPTS method lie between those of NEVPT2 and AC0.
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