Iterative Coupling of Partitioned Clusters in the Scattered-Wave Molecular-Orbital Method.
MASSACHUSETTS INST OF TECH CAMBRIDGE CENTER FOR MATERIALS SCIENCE AND ENGINEERING
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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
- Organic Chemistry
- Atomic and Molecular Physics and Spectroscopy