Browsing Ciências Exatas e da Terra by Subject "Átomos"
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Basis set convergence in Hartree-Fock calculations of some diatomic molecules containing first and second-row atoms
(Journal of the Brazilian Chemical Society, São Paulo, 2007)ABSTRACT: Basis set convergence towards the numerical limit of the total Hartree-Fock (HF) energy is investigated for the hierarchical sequences of the XZP and cc-pVXZ basis sets. For both hierarchies, solid improvements ...
Redes Sociais