Abstract
A new method is presented for the calculation of highly excited bound and continuum molecular electronic wavefunctions. It combines the methods of ab initio quantum chemistry with multichannel quantum defect theory. The approach is based on artificial well potentials (AWPs) designed such that square-integrable Cartesian Gaussian basis sets can be used for the calculation of continuum states at arbitrary energy. The method will be illustrated in the following paper by an application to the NO molecule.
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