Work

Application of the PM6 method to modeling the solid state

Year: 2008

Type: article

Abstract: The applicability of the recently developed PM6 method for modeling various properties of a wide range of organic and inorganic crystalline solids has been investigated. Although the geometries of most systems examined were reproduced with good accuracy, severe errors were found in the predicted structures of a small number of solids. The origin of these errors was investigated, and a strategy for improving the method proposed.

Source: Journal of Molecular Modeling

DOI: 10.1007/s00894-008-0299-7

Author: James J. P. Stewart

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $4,290

Funders: University of South Florida, Imperial College London, National Institute of General Medical Sciences

Award: Computer Modeling of Biomolecular Systems