AM1* parameters for cobalt and nickel
Overview & Synopsis
We report the parameterization of AM1* for the elements Co and Ni. The basis sets for both metals contain one set each of and -orbitals. AM1* parameters are now available for H, C, N, O and F (which use the original AM1 parameters), Al, Si, P, S, Cl, Ti, V, Cr, Co, Ni, Cu, Zn, Br, Zr, Mo and I. The performance and typical errors of AM1* are discussed for Co and Ni and compared with available NDDO Hamiltonians.
Indexed from repository: HAL Open Science
(
hal.science)
Keyboard Shortcuts:
← / → for pages • + / - for zoom • 0 to fit width
Powered by Mozilla PDF.js v3.11
Document Information
| Document Title | AM1* parameters for cobalt and nickel |
|---|---|
| Author / Organization | Hakan Kayi, Timothy Clark |
| Subject & Discipline | Multidisciplinary Academic Open Research |
| Categories | Science & Mathematics |
| Publication Year | 2009 |
| License / Rights | Open Access / Creative Commons |
| Resource Verification | Listed PDF (Verification Pending) |
| Original Host Website |
HAL Open Science
(hal.science)
|
| File Format | application/pdf (Portable Document Format) |
| Language | EN |
| Catalog ID | DOC-221281 |
| Original Source Link | Visit Source Page on hal.science » |