ArticleJournal of chemical theory and computation2026
Effective Core Potentials for Calculations of Continuum Spectra of Molecules Using the Molecular R-Matrix Method.
Article in Journal of chemical theory and computation, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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7 authors.
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Abstract
Implementation of effective core potentials (ECPs) into the molecular scattering suite UKRmol+ is presented together with a set of calculations for a range of targets relevant for plasma modeling. Continuum description in scattering and photoionization calculations for large targets or high-energy electrons often requires the use of numerical continuum functions and the associated molecular integrals. We derive expressions for ECP integrals over B-spline-type orbitals using their momentum-space representation and describe their implementation. Sample calculations are presented for electron collision with ethylene (C
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