In ab initio electron propagator theory, an approximate method is defined by the form of the energy-dependent, non-local, self-energy operator that describes orbital-relaxation and differential-correlation contributions to electron attachment and detachment energies.<br/>Systematic tests of basis-set effects enable the identification of approximate self-energies that have the best balance of accuracy and computational efficiency.<br/>The second-order, partial third order and nondiagonal, renormalized, second-order methods are especially advantageous in calculations on large molecules.<br/>Composite methods that take advantage of the approximate additivity of basis-set and correlation effects procure accurate predictions with modest computational resources.<br/>Applications to the electron affinities of fullerenes and other, large acceptor molecules, many of which correspond to excited, anionic states, illustrate the predictive power and interpretive advantages of these propagator methods.

Accurate and efficient propagator methods for calculating electron binding energies of large molecules: Applications to fullerenes and other large acceptors

249th National Meeting (2015)

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