Assessment of DLPNO-MP2 Approximations in Double-Hybrid DFT-Reference-Cited by-同舟云学术

Assessment of DLPNO-MP2 Approximations in Double-Hybrid DFT

Published:2023-10-20 Issue:21 Volume:19 Page:7695-7703
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Neugebauer Hagen¹^ORCID,Pinski Peter²^ORCID,Grimme Stefan¹^ORCID,Neese Frank³^ORCID,Bursch Markus³^ORCID

Affiliation:

1. Mulliken Center for Theoretical Chemistry, Clausius Institute for Physical and Theoretical Chemistry, University of Bonn, Beringstraße 4, D-53115 Bonn, Germany

2. HQS Quantum Simulations GmbH, Rintheimer Straße 23, D-76131 Karlsruhe, Germany

3. Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim an der Ruhr, Germany

Funder

Deutsche Forschungsgemeinschaft

Max-Planck-Gesellschaft

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00896

Reference61 articles.

1. Double-hybrid density functionals

2. Semi-empirical or non-empirical double-hybrid density functionals: which are more robust?

3. Empirical Double‐Hybrid Density Functional Theory: A ‘Third Way’ in Between WFT and DFT

4. Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**

5. Semiempirical hybrid density functional with perturbative second-order correlation

Cited by 7 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Local Second Order Mo̷ller-Plesset Theory with a Single Threshold Using Orthogonal Virtual Orbitals: A Distributed Memory Implementation;Journal of Chemical Theory and Computation;2024-09-02

2. Assessing the domain-based local pair natural orbital (DLPNO) approximation for non-covalent interactions in sizable supramolecular complexes;The Journal of Chemical Physics;2024-08-06

3. Emerging Conformational-Analysis Protocols from the RTCONF55-16K Reaction Thermochemistry Conformational Benchmark Set;Journal of Chemical Theory and Computation;2024-06-20

4. Analytical Gradient Using Cluster-in-Molecule RI-MP2 Method for the Geometry Optimizations of Large Systems;Journal of Chemical Theory and Computation;2024-04-16

5. Intrinsic and environmental modulation of stereoselective aldol organocatalyzed reactions by proline-containing lipopeptides;RSC Advances;2024