Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters

[Image: see text] Semiempirical orthogonalization-corrected methods (OM1, OM2, and OM3) go beyond the standard MNDO model by explicitly including additional interactions into the Fock matrix in an approximate manner (Pauli repulsion, penetration effects, and core–valence interactions), which yields...

Descripción completa

Detalles Bibliográficos
Autores principales: Dral, Pavlo O., Wu, Xin, Spörkel, Lasse, Koslowski, Axel, Weber, Wolfgang, Steiger, Rainer, Scholten, Mirjam, Thiel, Walter
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2016
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4785507/
https://www.ncbi.nlm.nih.gov/pubmed/26771204
http://dx.doi.org/10.1021/acs.jctc.5b01046

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4785507/
https://www.ncbi.nlm.nih.gov/pubmed/26771204
http://dx.doi.org/10.1021/acs.jctc.5b01046

Ejemplares similares