Constructing A Library of Potential Energy Functions from Coupled Cluster Calculations to Be Used in the SCC-DFTB Parameterization
碩士 === 國立交通大學 === 應用化學系分子科學碩博士班 === 99 === The SCC-DFTB method is a powerful semi-empirical method of quantum chemistry, which is able to treat huge molecular systems. However, SCC-DFTB has certain limitations, which diminish its strength for particular chemical applications. The first limitation co...
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| Format: | Others |
| Language: | en_US |
| Published: |
2011
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| Online Access: | http://ndltd.ncl.edu.tw/handle/32219709298064952768 |