Article ID Journal Published Year Pages File Type
5384493 Chemical Physics Letters 2011 5 Pages PDF
Abstract
► The periodic boundary condition is incorporated in the fragment molecular orbital method. ► Benchmark calculations for (H2O)64 were carried out. ► The present method was applied to molecular dynamics simulation for liquid water. ► Calculated radial distribution functions are in reasonable agreement with experiments.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Authors
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