Yüklüyor......
Numerical Fitting of Molecular Properties to Hermite Gaussians
A procedure is presented to fit gridded molecular properties to auxiliary basis sets (ABSs) of Hermite Gaussians, analogous to the density fitting (DF) method (Dunlap; et al. J. Chem. Phys. 1979, 71, 4993). In this procedure, the ab initio calculated properties (density, electrostatic potential, and...
Kaydedildi:
| Asıl Yazarlar: | , , , |
|---|---|
| Materyal Türü: | Artigo |
| Dil: | Inglês |
| Baskı/Yayın Bilgisi: |
2007
|
| Konular: | |
| Online Erişim: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2366033/ https://ncbi.nlm.nih.gov/pubmed/17973464 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp074817r |
| Etiketler: |
Etiketle
Etiket eklenmemiş, İlk siz ekleyin!
|