Complex basis functions revisited: Implementation with applications to carbon tetrafluoride and aromatic N-containing heterocycles within the static-exchange approximation

• DOI: 10.1063/1.4906940
• Publication Date: 2015-02-04T18:00:21Z
• Authors: Alec F. White; Martin Head-Gordon; C. William McCurdy
• Keywords: Engineering; Chemical Physics; Physical Sciences; Chemical Sciences; 0103 physical sciences; 01 natural sciences

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.