An improved parameterization procedure for NDDO-descendant semi-empirical methods

CONCEPT: MNDO-based semi-empirical methods in quantum chemistry have found widespread application in the modelling of large and complex systems. A method for the analytic evaluation of first and second derivatives of molecular properties against semi-empirical parameters in MNDO-based NDDO-descendan...

Descripción completa

Detalles Bibliográficos
Autores principales: Ong, Adrian Wee Wen, Cao, Steve Yueran, Kwek, Leong Chuan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Berlin Heidelberg 2023
Materias:
Original Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10050048/
https://www.ncbi.nlm.nih.gov/pubmed/36977949
http://dx.doi.org/10.1007/s00894-023-05499-3

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10050048/
https://www.ncbi.nlm.nih.gov/pubmed/36977949
http://dx.doi.org/10.1007/s00894-023-05499-3

Ejemplares similares