PHYSSunday, 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 PMExamination of single- and multi-reference methods for the calculation of potential surfaces
Jeppe Olsen
2:00 PMThird-order generalized Van Vleck multireference perturbation theory
Mark R. Hoffmann, Yuriy G. Khait
2:40 PMAccurate probes of potential energy surfaces
Mark S. Gordon, Timothy J. Dudley, Zhengting Gan, Laimutis Bytautas, Klaus Ruedenberg, Takeshi Nagata
3:20 PMIntermission
3:40 PMThe 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 PMHybrid correlation models based on active-space partitioning: Correcting MP2 theory for bond-breaking reactions
Arteum D. Bochevarov, C. David Sherrill

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The 230th ACS National Meeting, in Washington, DC, Aug 28-Sept 1, 2005