| PHYS | Wednesday, March 26, 2003 | ||
7:30 PM-10:00 PM Convention Center -- Hall J,Poster | |||
Physical Chemistry Poster Session | |||
| Theoretical Methods and Algorithms | |||
| Organizer: | James L. Skinner | 242 | Predicting molecular hyperpolarizabilities: Is semiquantitative the best we can do? Shawn B. Allin |
243 | Semiclassical dynamics with quantum trajectories: Formulation and comparison with the semiclassical initial value representation propagator Sophya Garashchuk, Vitaly A. Rassolov |
244 | The adiabatic connection in DFT simulated to the infinite interaction strength limit Kieron Burke |
245 | Theory of the electronic structure in solution with quantum solute-solvent interactions Takeshi Yamazaki, Hirofumi Sato, Fumio Hirata |
246 | Local hybrid functionals Juanita Jaramillo, Gustavo E Scuseria |
247 | Electronic and nuclear molecular orbitals method: A critical assessment Arteum D. Bochevarov, Edward F. Valeev, C. David Sherrill |
248 | New meta-generalized gradient approximation for exchange and correlation Jianmin Tao, John P. Perdew |
249 | Screened Coulomb potential hybrid functionals Jochen Heyd, Gustavo E Scuseria |
250 | Toward the complete basis set limit: Massively parallel implementation of MP2-R12 methods Edward F. Valeev, Matthew L. Leininger, Curtis L. Janssen, C. David Sherrill |
251 | Full-configuration interaction benchmarks and potential energy curves using natural orbitals Micah L. Abrams, C. David Sherrill |
252 | Full-configuration interaction potential energy curves for bond breaking: An assessment of single-reference correlation methods Antara Dutta, C. David Sherrill |
253 | Developing inexpensive theoretical methods for breaking chemical bonds John S Sears, C. David Sherrill |
254 | Development of a multicentered integrated QM/QM technique and applications to multiply hydrogen-bonded systems Brian W. Hopkins, Gregory S. Tschumper |
255 | Adiabatic connection in DFT simulated to the infinite interaction strength limit Rudolph J. Magyar, Kieron Burke |
256 | Assessment of exchange-correlation functionals dependent on the Laplacian of the electron density Sergey N. Maximoff, Gustavo E. Scuseria |
257 | A direct INDO/SCI method for excited-state calculations Aimee L Tomlinson, David Yaron |
Physical Chemistry Poster Session -- Next Session
Symposium Grid -- Division of Physical Chemistry -- Session Listing
The 225th ACS National Meeting, New Orleans, LA, March 23-27, 2003