Toward Chemical Accuracy Using the Jastrow Correlated Antisymmetrized Geminal Power Ansatz

[Image: see text] Herein, we report accurate atomization energy calculations for 55 molecules in the Gaussian-2 (G2) set using lattice regularized diffusion Monte Carlo (LRDMC). We compare the Jastrow–Slater determinant ansatz with a more flexible JsAGPs (Jastrow correlated antisymmetrized geminal p...

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Detalles Bibliográficos
Autores principales: Raghav, Abhishek, Maezono, Ryo, Hongo, Kenta, Sorella, Sandro, Nakano, Kousuke
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10134432/
https://www.ncbi.nlm.nih.gov/pubmed/37014742
http://dx.doi.org/10.1021/acs.jctc.2c01141

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10134432/
https://www.ncbi.nlm.nih.gov/pubmed/37014742
http://dx.doi.org/10.1021/acs.jctc.2c01141

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