General-Order Single-Reference and Mulit-Reference Methods in Quantum Chemistry
Many-body perturbation theory and coupled-cluster theory, combined with carefully constructed basis sets, can be used to accurately compute the properties of small molecules. We applied a series of methods and basis sets aimed at reaching the ab initio limit to determine the barrier to planarity fo...
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| Format: | Others |
| Language: | en_US |
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Georgia Institute of Technology
2005
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| Online Access: | http://hdl.handle.net/1853/6852 |