Simple and accurate electronic structure methods for molecular ground and excited states

PHYS 2

Martin Head-Gordon, mhg@cchem.berkeley.edu, Department of Chemistry, University of California Berkeley and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720
At present, only self-consistent field (SCF) and second order perturbation theory (PT2) methods are sufficiently inexpensive that they can be applied to large molecules. In this talk, new developments in both areas will be described and their strengths and remaining weaknesses compared and contrasted. In SCF methods, some new density functionals that correctly treat long-range exchange, and thus introduce no long-range self-interaction, will be defined and tested. The link between different physical components of the functional and associated performance for chemistry will be stressed. Their performance for excited states will be discussed. Finally these methods will be extended to generate a doubly hybrid functional that additionally includes PT2-type correlation. The chemical performance of this approach will also be evaluated in detail.
 

Computational Spectroscopy
8:00 AM-12:05 PM, Sunday, April 6, 2008 Morial Convention Center -- Rm. 342, Oral

Division of Physical Chemistry

The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008