COMP 60 |
| Modern computational chemistry has become a viable approach to address a wide range of chemistry that is difficult or cost-prohibitive to evaluate by other means – from the description of short-lived excited states, to the understanding of complex interactions. Ab initio computational chemistry approaches have now reached the level where they are an invaluable aid in quantitative predictions of kinetic and thermodynamics properties. For the majority of small molecules (~2-10 main-group atoms), the accuracy obtainable by ab initio computational chemistry rivals, and sometimes even surpasses experiment. Computational cost, however, quickly becomes problematic for quantitative predictions, as molecule size increases, and, as the level of sophistication of methodology required increases. Composite methods have emerged as a way to reduce computational cost requirements, while still achieving quantitative accuracy in energetic predictions. Unfortunately, overall, many composite methods are still plagued with problems such as computational cost, required modifications for different portions of the periodic table (e.g., s-block elements), inability to address transition metal species, and/or significant parameterization. We have developed a composite method, the correlation consistent Composite Approach, which can be used throughout the periodic table without modification, does not require parameterization, and does address the thermochemistry of metal complexes. |
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Emerging Technologies
1:00 PM-5:00 PM, Sunday, August 19, 2007 BCEC -- 156B, Oral
Division of Computers in Chemistry |