PHYS 94 |
| The most significant obstacle to the application of advanced quantum chemical methods such as coupled cluster theory to large molecule is their high-degree polynomial scaling with the size of the system. Although methods that diminish this scaling by exploiting the localizability of electron correlation have yielded impressive results for energetics and potential surfaces, their efficacy for numerous other properties remains unclear. This paper will discuss recent progress in the development of locally correlated coupled cluster models for chiroptical response, viz. optical rotation and circular dichroism spectra of large chiral molecules. |
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Computational Spectroscopy
8:00 AM-12:00 PM, Monday, April 7, 2008 Morial Convention Center -- Rm. 342, Oral
Division of Physical Chemistry |