Parallel computation of analytic second derivatives with applications to benzene and [10]annulene
CCSD(T) has been used in the past to accurately predict compute the spectra and structures of small molecules. However, the large execution times required for these calculations has limited their use in larger molecules such as benzene and [10]annulene. The parallelization of analytic second derivat...
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| Format: | Others |
| Language: | English |
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2010
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| Online Access: | http://hdl.handle.net/2152/ETD-UT-2009-05-154 |