Zobrazeno 1 - 2
of 2
pro vyhledávání: '"Ramón L. Panadés-Barrueta"'
Publikováno v:
Frontiers in Chemistry, Vol 7 (2019)
We present Specific Reaction Parameter Multigrid POTFIT (SRP-MGPF), an automated methodology for the generation of global potential energy surfaces (PES), molecular properties surfaces, e.g., dipole, polarizabilities, etc. using a single random geome
Externí odkaz:
https://doaj.org/article/7aa373bfbd514058bc24c7bc4ae99aad
Publikováno v:
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2022, 18 (11), pp.6722-6731. ⟨10.1021/acs.jctc.2c00769⟩
Journal of chemical theory and computation, 18(11), 6722-6731. American Chemical Society
Journal of Chemical Theory and Computation, 2022, 18 (11), pp.6722-6731. ⟨10.1021/acs.jctc.2c00769⟩
Journal of chemical theory and computation, 18(11), 6722-6731. American Chemical Society
International audience; We show that recently developed quantum Monte Carlo methods, which provide accurate vertical transition energies for single excitations, also successfully treat double excitations. We study the double excitations in medium-siz
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::79a051589a889a3e5a2b05a58d9f5cea
http://arxiv.org/abs/2207.12160
http://arxiv.org/abs/2207.12160