SAM1 Semiempirical Parameters
Abstract
Elemental parameter sets have been completely developed and validated for sulfur (S), silicon (Si), and phosphorous (P). They are a significant improvement over previous models. Extensive work has been completed on SAM1 parameters for iron (Fe), preliminary results are available. Substantial obstacles have been overcome in the iron work and a clear route to the objective has been established. The theoretical framework is in place and all that is required is completion of the parameterization process. The experience we have gained will allow us to parameterize SAM1 for other transition metals very quickly. The primary question of this research as to whether the Dewar-style semiempirical methodology could be extended to transition metals has been answered in the very definite affirmative. Semiempirical, Transition metals
Document Details
- Document Type
- Technical Report
- Publication Date
- Aug 10, 1994
- Accession Number
- ADA284400
Entities
People
- Andrew J. Holder