Efficient Implementation of Equation-of-Motion Coupled-Cluster Singles and Doubles Method with the Density-Fitting Approximation: An Enhanced Algorithm for the Particle–Particle Ladder Term

[Image: see text] An efficient implementation of the density-fitted equation-of-motion coupled-cluster singles and doubles (DF-EOM-CCSD) method is presented with an enhanced algorithm for the particle–particle ladder (PPL) term, which is the most expensive part of EOM-CCSD computations. To further i...

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Detalles Bibliográficos
Autores principales: Ünal, Aslı, Bozkaya, Uğur
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8908769/
https://www.ncbi.nlm.nih.gov/pubmed/35107297
http://dx.doi.org/10.1021/acs.jctc.1c01000

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8908769/
https://www.ncbi.nlm.nih.gov/pubmed/35107297
http://dx.doi.org/10.1021/acs.jctc.1c01000

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