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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...

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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

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