| COMP | Monday, March 24, 2003 | ||
1:30 PM-5:05 PM Convention Center -- Room 268,Oral | |||
Recent Developments and Applications of Time-Dependent DFT and Related Ab Initio and Semiempirical Methods | |||
| TDDFT Spectra of Inorganic Complexes | |||
| Organizer, Presiding: | John M. McKelvey | ||
| Organizer: | Kieron Burke | ||
| 1:30 PM | 93 | How to distinguish between enantiomers with density-functional theory: Methodology for optical rotation and circular dichroism, implementation, and benchmark results for organic molecules and transition-metal complexes Jochen Autschbach, Francisco E. Jorge, Tom Ziegler | |
| 2:20 PM | 94 | Application of TD-DFT to CD spectra of transition-metal complexes: Interpretation of the results and assessment of the method Jochen Autschbach, Francisco E. Jorge, Tom Ziegler | |
| 3:10 PM | Intermission | ||
| 3:25 PM | 95 | Natural transition orbitals Richard L. Martin | |
| 4:15 PM | 96 | TDDFT studies of the nature of the excited states in d6 transition-metal complexes P. Jeffrey Hay, Richard L. Martin, Nouvelle L. Gebhart | |
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Symposium Grid -- Division of Computers in Chemistry -- Session Listing
The 225th ACS National Meeting, New Orleans, LA, March 23-27, 2003