Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group

[Image: see text] We present a second-order N-electron valence state perturbation theory (NEVPT2) based on a density matrix renormalization group (DMRG) reference wave function that exploits a Cholesky decomposition of the two-electron repulsion integrals (CD-DMRG-NEVPT2). With a parameter-free mult...

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Detalles Bibliográficos
Autores principales: Freitag, Leon, Knecht, Stefan, Angeli, Celestino, Reiher, Markus
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2017
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5312874/
https://www.ncbi.nlm.nih.gov/pubmed/28094988
http://dx.doi.org/10.1021/acs.jctc.6b00778

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5312874/
https://www.ncbi.nlm.nih.gov/pubmed/28094988
http://dx.doi.org/10.1021/acs.jctc.6b00778

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