Cargando…
Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements
Several modifications that have been made to the NDDO core-core interaction term and to the method of parameter optimization are described. These changes have resulted in a more complete parameter optimization, called PM6, which has, in turn, allowed 70 elements to be parameterized. The average unsi...
| Autor principal: | |
|---|---|
| Formato: | Texto |
| Lenguaje: | English |
| Publicado: |
Springer-Verlag
2007
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2039871/ https://www.ncbi.nlm.nih.gov/pubmed/17828561 http://dx.doi.org/10.1007/s00894-007-0233-4 |