Session: Computational Exploration of Energy Landscapes: Challenges and Solutions


PHYS		Sunday, 28 August 2005

1:20 PM-4:40 PM Washington DC Convention Center -- 143A, Oral
Computational Exploration of Energy Landscapes: Challenges and Solutions
Multi-Reference and Bond-Breaking Methods
Organizer:	Anna I. Krylov
Organizer, Presiding:	C. David Sherrill
1:20 PM	35	Examination of single- and multi-reference methods for the calculation of potential surfaces Jeppe Olsen
2:00 PM	36	Third-order generalized Van Vleck multireference perturbation theory Mark R. Hoffmann, Yuriy G. Khait
2:40 PM	37	Accurate probes of potential energy surfaces Mark S. Gordon, Timothy J. Dudley, Zhengting Gan, Laimutis Bytautas, Klaus Ruedenberg, Takeshi Nagata
3:20 PM		Intermission
3:40 PM	38	The art of bond breaking. An odyssey through the computational and interpretational problems of diatomic transition metal carbides, where M=Sc-Mn Apostolos Kalemos, Thom H. Dunning Jr., Aristides Mavridis
4:20 PM	39	Hybrid correlation models based on active-space partitioning: Correcting MP2 theory for bond-breaking reactions Arteum D. Bochevarov, C. David Sherrill

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