Iterative Coupling of Partitioned Clusters in the Scattered-Wave Molecular-Orbital Method

摘要

The iterative coupling technique is described and applied to the partitioned self-consistent-field X-alpha scattered-wave method. This technique allows the electronic coupling of a central cluster of atoms to its environment to be calculated iteratively, permitting scattered-wave molecular-orbital calculations to be performed on larger clusters than was previously possible. A test calculation on methanol is reported. (Author)