Development and improvement of computational algorithms for the study of the electronic structure of ground and excited states, focused on the search for low cost algorithms to be used in those cases where the current methods do not give satisfactory accuracy-computational effort compromises. This research is realized as a developer of the Q-Chem program.
D. Casanova. “Avoided crossings, conical intersections, and low-lying excited states with a single reference method: The restricted active space spin-flip configuration interaction approach”, J. Chem. Phys. 2012, 137, 084105.
P. M. Zimmerman, F. Bell, D. Casanova, M. Head-Gordon, J., "Mechanism for singlet fission in pentacene and tetracene: from single exciton to two triplet." J. Am. Chem. Soc., 2011, 133, 19944-19952.
F. Bell, D. Casanova, M. Head-Gordon, J., "Theoretical study of substituted PBPB dimers: structural analysis, tetraradical character, and excited states" J. Am. Chem. Soc.2010, 132, 11314-11322.
D. Casanova, L. V. Slipchenko, A. I. Krylov, M. Head-Gordon, J., "Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: theory, implementation and examples" Chem. Phys.2009, 130, 44103.
D. Casanova, M. Head-Gordon, "Restricted active space spin-flip configuration interaction approach: theory, implementation and examples" Phys. Chem. Chem. Phys.2009, 11, 9779-9790.
D. Casanova, M. Head-Gordon, J., "The spin-flip extended single excitation configuration interaction method", Chem. Phys.2008, 129, 64104.
D. Casanova, Y. M. Rhee, M. Head-Gordon, J., "Quasidegenerate scaled opposite spin second order perturbation corrections to single excitation configuration interaction", Chem. Phys., 2008, 128, 164106.