John Stanton of the University of Texas at Austin is supported by an award from the Theoretical and Computational Chemistry program to carry out research on the development of new coupled cluster methods for the prediction and analysis of molecular spectroscopy and reactivity. Three areas of research are emphasized: (1), advances in coupled cluster theory; (2), advances in the treatment of vibronic coupling and its manifestations in molecular spectroscopy; and (3) work on the publicly available version of the ACES II program, especially its parallelization and adaptation to massively parallel computing environments. Applications to be considered by the Stanton group include a study of the alkylperoxynitrites and related nitrates in the atmosphere and seveal other atmospherically important species.
The work is having a broader impact through the improvement of a widely used piece of publicly-available computational chemistry software, the MAB-ACES II program, and through the education and training of several students involved in the research.
