Publication at Faculty of Mathematics and Physics |

2015

We propose a simple method for calculation of low-lying shape electronic resonances of polyatomic molecules. The method introduces a perturbation potential and requires only routine bound-state type calculations in the real domain of energies.

Such a calculation is accessible by most of the free or commercial quantum chemistry software. The presented method is based on the analytical continuation in a coupling constant model, but unlike its previous variants, we experience a very stable and robust behavior for higher-order extrapolation functions.

Moreover, the present approach is independent of the correlation treatment used in quantum many-electron computations and therefore we are able to apply Coupled Clusters (CCSD-T) level of the correlation model. We demonstrate these properties on determination of the resonance position and width of the (2)Pi(u) temporary negative ion state of diacetylene using CCSD-T level of theory. (C) 2015 AIP Publishing LLC.