2 papers
physics.chem-ph2026
Preparing Small Gaussian Basis for Highly Accurate Ab Initio Description of Lithium Rydberg States
Jan Šmydke, Benjamín Andreides, Simona Dubcová
A new small and highly accurate Gaussian basis set has been developed for the ab initio description of Li Rydberg excited states up to and S, P, D, F, and G angular mom…
physics.chem-ph2022
Using Koopmans' theorem for constructing basis sets: Approaching high Rydberg excited states of lithium with a compact Gaussian basis
Jan Šmydke
For accurate ab initio description of Rydberg excited states the study suggests generating the appropriate diffuse basis functions by a cheap variational optimization of virtual or…