Multireference Methods for Excited-States of Molecular Systems
Laura Gagliardi
Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, 55455, USA.
Contact : gagliard@umn.edu
Vendredi 1er Avril 2016, 15h00
bibliothèque LCT, tour 12 - 13, 4ème étage
The electronic structure of multireference molecular systems cannot be described to a good approximation by only a single way of distributing the electrons in the orbitals of a single Slater determinant. In this lecture I will describe our latest developments of Multi-Configuration Pair-Density Functional Theory, aimed at treating multireference systems using middle to large-size active spaces.1 This is achieved by generating the initial wave function using the generalized active space, GAS, concept.2 Results of calculations on excited states of organic molecules and systems containing transition metals will be presented.
1- S. O. Odoh, G. L. Manni, R. K. Carlson, C. G. Truhlar, and L. Gagliardi, Separated-pair approximation and separated-pair pair-density functional theory, Chem. Sci. 7, 2399 (2016).
2- K. D. Vogiatzis, G. L. Manni, S. J. Stoneburner, D. Ma, and L. Gagliardi, Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study, J. Chem. Theory Comput. 11, 3010 (2015).