COMPSunday, August 16, 2009

8:30 AM-12:10 PM Walter E. Washington Convention Center -- 144A, Oral
Quantum Chemistry
Pushing the Envelope... and Electrons
Organizer:Adrian E. Roitberg
Presiding:Jeff R. Hammond
8:30 AMDensity matrix renormalization group self consistent field: Canonical transformation calculation on conjugated polyenes
Debashree Ghosh, Eric Neuscamman, Takeshi Yanai, Garnet K. Chan
9:00 AMContinuous and smooth potential energy surface for conductor-like screening solvation model using fixed points with variable areas
Peifeng Su, Hui Li
9:30 AMEnergy decomposition analysis of bonding and nonbonding interactions
Hui Li, Peifeng Su
10:00 AMIntermission
10:10 AMHeterogeneous conductor-like screening solvation model for quantum chemical calculation: Implementation and application
Hui Li, Dejun Si
10:40 AMExcitation energy in solution at EOM-CCSD level, a state specific approach within the polarizable continuum model
Marco Caricato, Benedetta Mennucci, Giovanni Scalmani, Gary Trucks, Michael Frisch
11:10 AMO+ethylene potential energy surface: Theoretical study at the MCSCF and MRMP2 levels
Aaron C. West, Joshua S Kretchmer, Kyoyeon Park, Hans Lischka, William L. Hase, Theresa L. Windus
11:40 AMOrbital ordering in density matrix renormalization group methods
Claire C Ralph, Dominika Zgid, Garnet K. Chan

Quantum Chemistry -- Next Session

Symposium Grid -- Division of Computers in Chemistry -- Session Listing

The 238th ACS National Meeting, Washington, DC, August 16-20, 2009