Application of the PM6 method to modeling the solid state.
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.
Stewart
James J P
JJ
Stewart Computational Chemistry, 15210 Paddington Circle, Colorado Springs, CO 80921, USA. MrMOPAC@OpenMOPAC.net
D003460:Crystallization; D008956:Models, Chemical; D015394:Molecular Structure; D015203:Reproducibility of Results; D013816:Thermodynamics