Benchmark calculations of the 1D Rydberg spectrum of beryllium.
Sign Up to like & getrecommendations! Published in 2021 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2021.138823
Abstract: Abstract High-accuracy calculations are performed on the 1 D spectrum of beryllium with the use of all-electron explicitly correlated Gaussian (ECG) functions. In the first step, a nonrelativistic wave function is generated for each state… read more here.
Keywords: beryllium; spectrum beryllium; rydberg spectrum; calculations rydberg ... See more keywords
Comparison of Many-Particle Representations for Selected Configuration Interaction: II. Numerical Benchmark Calculations
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.1c00081
Abstract: The present work is the second part in our three-part series on the comparison of many-particle representations for the selected configuration interaction (CI) method. In this work, we present benchmark calculations based on our selected… read more here.
Keywords: configuration; configuration interaction; benchmark calculations; particle representations ... See more keywords