Advances in Coupled-Cluster Theory with Molecular Applications

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John Stanton is supported by the Theoretical and Computational Chemistry Program to develop and apply quantum chemical methods to the study of potential energy surfaces and spectroscopy. His research contains a mix of formal method development, computational implementation, and applications of current interest to experiment. Methodological developments include analytic second derivatives for coupled cluster theory, as well as gradients for excited state and open-shell theories. Applications include the overtone spectroscopy of benzene, the photoelectron spectrum of the formic acid anion, and electronic excited states of carbenes.Accurate simulations of molecular spectroscopy are often necessary to investigate property and structural issues in molecules. For example, theoretical studies of the photochemistry of atmospheric and interstellar species assist in their characterization and detection by spectroscopic techniques. Current computational methodologies are often limited, however, by their inability to treat large molecules and/or large regions of potential energy surfaces. This research is intended to address these deficiencies.