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
Semiexperimental equilibrium molecular structures of the maleimide and phthalimide
Sign Up to like & getrecommendations! Published in 2019 at "Molecular Physics"
DOI: 10.1080/00268976.2018.1510139
Abstract: ABSTRACT Semiexperimental (SE) equilibrium molecular structures of the title compounds are determined using rotational and ab initio data. Cubic force constants for the parent molecules and a number of isotopologues are calculated at the B2PLYP… read more here.
Keywords: semiexperimental equilibrium; equilibrium molecular; basis; correlation consistent ... See more keywords