| PHYS | Monday, April 7, 2008 | ||
8:00 AM-12:00 PM Morial Convention Center -- Rm. 345, Oral | |||
Electronic Structure and Reaction Dynamics of Open-shell Species | |||
| Electronic Structure of Radicals | |||
| Sponsored by: | PHYS | ||
| Organizers: | Jingsong Zhang Martin Head-Gordon | ||
| Presiding: | John M. Herbert | ||
| 8:00 AM | 118 | Renormalized coupled-cluster methods: Theoretical foundations and extension to open-shell systems Piotr Piecuch, Marta Wloch, Jeffrey R. Gour | |
| 8:40 AM | 119 | Methodological advances in state-specific multireference coupled cluster theory: Applications to benzynes, antiaromatics, novel carbenes, and benchmark systems Wesley D. Allen, Francesco A. Evangelista, Andrew C. Simmonett, Henry F. Schaefer III | |
| 9:20 AM | 120 | Study of biradicals and transition metal compounds with state specific equation of motion coupled cluster method Liguo Kong, Ondrej Demel, Marcel Nooijen | |
| 9:40 AM | 121 | Explicitly correlated coupled cluster methods for radicals Edward F. Valeev | |
| 10:00 AM | Intermission | ||
| 10:20 AM | 122 | Successes and challenges in the quantitative modeling of open-shell species Nathan DeYonker, Thomas R. Cundari, Angela K. Wilson | |
| 11:00 AM | 123 | Static correlation in open-shell systems by coupled cluster generalized valence bond methods Keith V. Lawler Jr., Martin Head-Gordon | |
| 11:20 AM | 124 | Breaking bonds of open-shell species with the restricted open-shell size extensive left eigenstate completely renormalized coupled-cluster method Yingbin Ge, Mark S. Gordon, Piotr Piecuch, Marta Wloch, Jeffrey R. Gour | |
| 11:40 AM | 125 | Leveraging graphical processing units (GPUs) for quantum chemistry Ivan S. Ufimtsev, Todd J. Martinez | |
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The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008