Abstract
By using completely optimized basis functions it is shown that the convergence of the Hartree–Fock energy for the H3+, Li2 and N2 molecules is significantly better described by exponential behavior than by inverse power dependence. This is the case both with respect to the number of basis functions of a given type and with respect to the highest angular momentum function included. The Hartree–Fock limit for H3+ is estimated to be −1.300372125 hartree.
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Schedule a callMore From: Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
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