Open-Shell Variant of the London Dispersion-Corrected Hartree–Fock Method (HFLD) for the Quantification and Analysis of Noncovalent Interaction Energies

[Image: see text] The London dispersion (LD)-corrected Hartree–Fock (HF) method (HFLD) is an ab initio approach for the quantification and analysis of noncovalent interactions (NCIs) in large systems that is based on the domain-based local pair natural orbital coupled-cluster (DLPNO-CC) theory. In t...

Descripción completa

Detalles Bibliográficos
Autores principales: Altun, Ahmet, Neese, Frank, Bistoni, Giovanni
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9009084/
https://www.ncbi.nlm.nih.gov/pubmed/35167304
http://dx.doi.org/10.1021/acs.jctc.1c01295

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9009084/
https://www.ncbi.nlm.nih.gov/pubmed/35167304
http://dx.doi.org/10.1021/acs.jctc.1c01295

Ejemplares similares