Correlation consistent auxiliary basis sets in density fitting Hartree–Fock: The atoms sodium through argon revisited
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27069
Abstract: We present a series of auxiliary basis sets, for the elements Na to Ar, for use in density‐fitted Hartree–Fock calculations with the correlation consistent cc‐pV(n + d)Z orbital basis sets. Benchmarking on total molecular energies, reaction energies… read more here.
Keywords: basis sets; density; auxiliary basis; correlation consistent ... See more keywords
Optimized auxiliary basis sets for density fitted post-Hartree–Fock calculations of lanthanide containing molecules
Sign Up to like & getrecommendations! Published in 2018 at "Molecular Physics"
DOI: 10.1080/00268976.2018.1433336
Abstract: ABSTRACT Optimised auxiliary basis sets for lanthanide atoms (Ce to Lu) for four basis sets of the Karlsruhe error-balanced segmented contracted def2 - series (SVP, TZVP, TZVPP and QZVPP) are reported. These auxiliary basis sets… read more here.
Keywords: post hartree; auxiliary basis; basis; basis sets ... See more keywords