Multilevel approach to the initial guess for self‐consistent field calculations-Reference-Cited by-同舟云学术

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Multilevel approach to the initial guess for self‐consistent field calculations

Published:2021-07-30 Issue: Volume: Page:
ISSN:0020-7608
Container-title:International Journal of Quantum Chemistry
language:en
Short-container-title:Int J Quantum Chem

Author:

Hégely Bence¹^ORCID,Kállay Mihály¹

Affiliation:

1. Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest Hungary

Funder

Nemzeti Kutatási, Fejlesztési és Innovaciós Alap

Publisher

Wiley

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.26782

Reference71 articles.

1. A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples

2. A fifth-order perturbation comparison of electron correlation theories

3. Scalable Electron Correlation Methods. 5. Parallel Perturbative Triples Correction for Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals

4. Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]

5. Optimization of the Linear-Scaling Local Natural Orbital CCSD(T) Method: Improved Algorithm and Benchmark Applications

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1. CREST—A program for the exploration of low-energy molecular chemical space;The Journal of Chemical Physics;2024-03-21

2. An accurate and efficient fragmentation approach via the generalized many-body expansion for density matrices;The Journal of Chemical Physics;2023-08-18

3. Accelerating the Convergence of Self-Consistent Field Calculations Using the Many-Body Expansion;Journal of Chemical Theory and Computation;2021-12-09

4. New Ab Initio Potential Energy Surfaces for NH3 Constructed from Explicitly Correlated Coupled-Cluster Methods;The Journal of Physical Chemistry A;2021-12-07

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