title: Complex basis functions revisited: implementation with applications to carbon tetrafluoride and aromatic N-containing heterocycles within the static-exchange approximation.
abstract: The method of complex basis functions for computing positions and widths of molecular resonances is revisited. An open-ended and efficient implementation is described. The basis set requirements of the complex basis are investigated within the computationally inexpensive static-exchange approximation, and the results of this investigation lead to a hierarchy of basis sets for complex basis function calculations on small molecules. These basis sets are then applied in static-exchange calculations on some larger molecules with multiple low energy shape resonances: carbon tetrafluoride, benzene, pyridine, pyrimidine, pyrazine, and s-triazine. The results indicate that more sophisticated methods using complex basis functions are worth pursuing in the search for accurate and computationally feasible methods for computing resonance energies in molecular systems.
authors: Department of Chemistry, University of California, Berkeley and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.
authors: Alec F
authors: AF
authors: White
authors: Department of Chemistry, University of California, Berkeley and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.
authors: Martin
authors: M
authors: Head-Gordon
authors: Chemical Sciences and Ultrafast X-ray Science Laboratory, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.
authors: C William
authors: CW
authors: McCurdy