ArticleJournal of chemical theory and computation2023
MP2-Based Correction Scheme to Approach the Limit of a Complete Pair Natural Orbitals Space in DLPNO-CCSD(T) Calculations.
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
4 citing papers in PubMed.
- Structure, Stability, Spectroscopy and Chemical Bonding Analyses on the Novel XJournal of computational chemistry · 2026Article
- Assessing the domain-based local pair natural orbital (DLPNO) approximation for non-covalent interactions in sizable supramolecular complexes.The Journal of chemical physics · 2024Article
- Improved CPS and CBS Extrapolation of PNO-CCSD(T) Energies: The MOBH35 and ISOL24 Data Sets.Journal of chemical theory and computation · 2024Article
- Assessment of DLPNO-MP2 Approximations in Double-Hybrid DFT.Journal of chemical theory and computation · 2023Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The domain-based local pair natural orbital (PNO) coupled-cluster DLPNO-CCSD(T) method has been proven to provide accurate single-point energies at a fraction of the cost of canonical CCSD(T) calculations. However, the desired "chemical accuracy" can only be obtained with a large PNO space and extended basis set. We present a simple yet accurate and efficient correction scheme based on a perturbative approach. Here, in addition to DLPNO-CCSD(T) energy, one calculates DLPNO-MP2 correlation energy with the same settings as in the preceding coupled-cluster calculation. In the next step, the canonical MP2 correlation energy is obtained in the same orbital basis. This can be efficiently performed for essentially all molecule sizes accessible with the DLPNO-CCSD(T) method. By taking the difference between the canonical MP2 and DLPNO-MP2 energies, we obtain a correction term that can be added to the DLPNO-CCSD(T) correlation energy. This way, one can obtain the total correlation energy close to the limit of the complete PNO space (cPNO). The presented approach allows us to significantly increase the accuracy of the DLPNO-CCSD(T) method for both closed- and open-shell systems. The latter are known to be especially challenging for locally correlated methods. Unlike the previously developed PNO extrapolation procedure by Altun, Neese, and Bistoni (
Identifiers
What OpenQuestion holds
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.