Optimized Structural Data at the Complete Basis Set Limit via Successive Quadratic Minimizations-Reference-Cited by-同舟云学术

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Optimized Structural Data at the Complete Basis Set Limit via Successive Quadratic Minimizations

Published:2021-12-09 Issue:50 Volume:125 Page:10657-10666
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Pansini F. N. N.¹^ORCID,Mota V. C.¹^ORCID,Varandas A. J. C.¹²³^ORCID

Affiliation:

1. Departamento de Física, Universidade Federal do Espírito Santo, 29075-910 Vitória, Brazil

2. School of Physics and Physical Engineering, Qufu Normal University, 273165 Qufu, People’s Republic of China

3. Department of Chemistry, Coimbra Chemistry Centre, University of Coimbra, 3004-535 Coimbra, Portugal

Funder

Funda????o Estadual de Amparo ?? Pesquisa do Estado do Esp??rito Santo

Distinguished Middle-Aged and Young Scientist Encourage and Reward Foundation of Shandong Province

Funda????o para a Ci??ncia e a Tecnologia

Coordena????o de Aperfei??oamento de Pessoal de N??vel Superior

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.1c07596

Reference51 articles.

1. Narrowing the error in electron correlation calculations by basis set re-hierarchization and use of the unified singlet and triplet electron-pair extrapolation scheme: Application to a test set of 106 systems

2. Toward a unified single-parameter extrapolation scheme for the correlation energy: Systems formed by atoms of hydrogen through neon

3. On the performance of various hierarchized bases in extrapolating the correlation energy to the complete basis set limit

4. Extrapolation of Hartree–Fock and multiconfiguration self-consistent-field energies to the complete basis set limit

5. CBS extrapolation in electronic structure pushed to the end: a revival of minimal and sub-minimal basis sets

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1. Boron and nitrogen cluster families analogous to carbon family: how quasi-molecule theory predicts their planarity or otherwise;Molecular Physics;2024-04-25

2. Cn, CnH and their anions: Quest for linearity with n≤8 even versus odd, and beyond;International Journal of Quantum Chemistry;2024-01-04

3. Linear and cyclic (HCN)n clusters: A DFT study of IR and Raman spectra;Chemical Physics Letters;2023-10

4. Basis Set Extrapolation of Vibrational Frequencies;The Journal of Physical Chemistry A;2023-03-21

5. Scale-free-modeling (harmonic) vibrational frequencies: Assessing accuracy and cost-effectiveness by CBS extrapolation;The Journal of Chemical Physics;2022-11-07

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