TMR Meeting
QUANTUM CHEMISTRY OF THE EXCITED STATE
Max-Planck-Institut für Physik komplexer Systeme
Dresden, May 5 - May 8, 2000
Preliminary program
The scheduled 45 minutes include discussion
Friday, May 5
| 19:00 - | Welcome at the hotel Transmar Leonardo |
Saturday, May 6
| 09:00 - 09:45 | B. Roos (Lund) |
| Opening | |
| 09:45 - 10:30 | R. Pou-Amerigo (Valencia) |
| Theoretical study of the electron spectra of para-benzoquinone and its radical anion | |
| 10:30 - 11:00 | COFFEE BREAK |
| 11:00 - 11:45 | M. von Arnim (Dresden) |
| Geometry optimization in generalized natural internal coordinates | |
| 11:45 - 12:30 | M. Olsson (Lund) |
| Structure and function of blue copper proteins | |
| 12:30 - 14:00 | LUNCH AT THE MAX PLANCK INSTITUTE |
| 14:00 - 14:45 | M. Robb (London) |
| Conical intersections in photochemistry, electronic energy transfer | |
| and electron transfer | |
| 14:45 - 15:30 | A. Delabie (Leuven) |
| Theoretical study of the coordination and spectroscopic properties | |
| of transition metal ions in zeolites: the siting of Cu(II) in mordenite | |
| 15:30 - 16:00 | COFFEE BREAK |
| 16:00 - 16:45 | N. Suaud (Toulouse) |
| Ab-initio determination of the effective interactions in doped NaV2O5 spin ladders | |
| 16:45 - 17:30 | P. Fulde (Dresden) |
| Low-energy excitations in charge ordered systems | |
| 19:00 - | SUPPER AT THE TRANSMAR LEONARDO HOTEL |
Sunday, May 7
| 09:00 - 09:45 | M. Merchan (Valencia) |
| Spectroscopy of organic compounds: a few new results, a few new conclusions | |
| and a few new problems | |
| 09:45 - 10:30 | B. Roos (Lund) |
| The excited state in pyrrol. An attempt to resolve a controversy | |
| 10:30 - 11:00 | COFFEE BREAK |
| 11:00 - 11:45 | L. Serrano-Andres (Valencia) |
| Absorption and emission spectroscopy of indole analogs | |
| 11:45 - 12:30 | M. Olivucci (London) |
| Retinal and other biological chromophores | |
| 12:30 - 13:15 | R. Caballol (Tarragona) |
| The exchange coupling in oxalato-bridged Cu(II) binuclar complexes: a challenging problem | |
| 13:15 - 14:30 | LUNCH AT THE MAX PLANCK INSTITUTE |
| 15:00 - | Excursion - Visit of the old city of Dresden |
| 19:00 - | DINNER AT THE RESTAURANT LUISENHOF |
Monday, May 8
| 09:00 - 09:45 | P.A. Malmqvist (Lund) |
| Spin-orbit interaction in excited states computed from spin-free CASSCF wave functions | |
| 09:45 - 10:30 | V. Vallet (Toulouse) |
| Toward a consistent combined treatment of spin-orbit interaction | |
| and electronic correlation | |
| 10:30 - 11:00 | COFFEE BREAK |
| 11:00 - 11:45 | J.P. Malrieu (Toulouse) |
| Multireference Coupled-Cluster treatments for the study of excited states | |
| of model Hamiltonians | |
| 11:45 - 12:30 | M. Albrecht (Gunma) |
| Ab-initio band-structure calculations in insulating solids | |
| 12:30 - 14:00 | LUNCH AT THE MAX PLANCK INSTITUTE |
| 14:00 - 14:45 | M. Garavelli (London) |
| Relaxation Paths and Dynamics of Photoexcited Polyene Chains: | |
| Evidence for Creation and Annihilation of Neutral Soliton Pairs | |
| 14:45 - 15:30 | S. Pleutin (Dresden) |
| Behaviour of the dielectric function of ring molecules in magnetic field | |
| 15:30 - 16:00 | COFFEE BREAK |
| 16:00 - 16:45 | C. Jimenez Calzado (Toulouse) |
| Comparison between ab-initio and DFT evaluations of the transfer interaction | |
| in mixed-valence compounds | |
| 16:45 - 17:30 | C. Angeli (Ferrare) |
| Introduction of state-specific n-electron valence states for multireference perturbation theory | |
| 19:00 - | SUPPER AT THE TRANSMAR LEONARDO HOTEL |