Cargando…
Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters
Modern semiempirical methods are of sufficient accuracy when used in the modeling of molecules of the same type as used as reference data in the parameterization. Outside that subset, however, there is an abundance of evidence that these methods are of very limited utility. In an attempt to expand t...
| Autor principal: | |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer-Verlag
2012
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3536963/ https://www.ncbi.nlm.nih.gov/pubmed/23187683 http://dx.doi.org/10.1007/s00894-012-1667-x |