Assessment of SC-alpha functional for the computation of transition state

PHYS 560

Yi-Lei Zhao, yilei@nist.gov1, Thomas C. Allison, thomas.allison@nist.gov2, Carlos A. Gonzālez, carlos.gonzalez@nist.gov1, Chiao-Yang Hsiao1, and Manuel Marquez3. (1) Computational Chemistry Group, National Institute of Standards and Technology, 100 Bureau Drive Stop 8380, Gaithersburg, MD 20877, (2) Physical and Chemical Properties Division, National Institute of Standards and Technology, 100 Bureau Drive, Stop 8381, Gaithersburg, MD 20899-8381, (3) Research Center, Philip Morris USA, Interdisciplinary Network of Emerging Science and Technologies (INEST Group), Richmond, VA 23234
The SC-alpha (self-consistent-alpha) theory has been implemented into a local version of the Gamess program suite. (ref. Gonzalez et al. J. Chem. Phys. 2003, 118, 8161.) The method has been validated with the G2 set experiments; the calculated atomization energies are in excellent agreement with the expensive EXX results. Here we applied the SC-alpha method to transition states from Truhlar's 22 database. Exchange-only Energies of the optimized transition structures with best-estimated geometries were calculated with classic 20 types of density functional (Slater, XAlpha, Becke, PBE…) in Gaussian package and the SC-alpha method at the same complete basis set limit. The new method is found to give the self-consistent "exchange-only"-like energies, independent of different functional combined with.

Poster Session
7:30 PM-10:00 PM, Wednesday, 13 September 2006 Moscone Center -- Hall D, Poster

8:00 PM-10:00 PM, Monday, 11 September 2006 Moscone Center -- Hall D, Sci-Mix

Division of Physical Chemistry

The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006