Efficient implementation of analytical gradients for periodic hybrid functional calculations within fitted numerical atomic orbitals from NAO2GTO

The NAO2GTO scheme provides an efficient way to evaluate the electron repulsion integrals (ERIs) over numerical atomic orbitals (NAOs) with auxiliary Gaussian-type orbitals (GTOs). However, the NAO2GTO fitting will significantly impact the accuracy and convergence of hybrid functional calculations....

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Detalles Bibliográficos
Autores principales: Qin, Xinming, Shang, Honghui, Yang, Jinlong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2023
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10413557/
https://www.ncbi.nlm.nih.gov/pubmed/37577064
http://dx.doi.org/10.3389/fchem.2023.1232425

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10413557/
https://www.ncbi.nlm.nih.gov/pubmed/37577064
http://dx.doi.org/10.3389/fchem.2023.1232425

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