Extension to crystals
Optimisation also on crystal structures is desirable, despite the considerably increased complexity of the programs, because crystal packing is determined exclusively by non-bonded interactions; conversely, therefore, crystal packing is eminently suitable for optimisation of non-bonded energy function parameters.
KeywordsAsymmetric Unit Lattice Energy Potential Energy Function Convergence Acceleration Attractive Term
Unable to display preview. Download preview PDF.