Using Koopmans’ theorem for constructing basis sets: Approaching high Rydberg excited states of lithium with a compact Gaussian basis
نویسندگان
چکیده
For accurate ab initio description of Rydberg excited states the study suggests generating appropriate diffuse basis functions by a cheap variational optimization virtual orbitals corresponding ion...
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ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2023
ISSN: ['1463-9076', '1463-9084']
DOI: https://doi.org/10.1039/d2cp04633d