65 research outputs found
Comment on: "Estimating the Hartree-Fock limit from finite basis set calculations" [Jensen F (2005) Theor Chem Acc 113:267]
We demonstrate that a minor modification of the extrapolation proposed by
Jensen [(2005): Theor Chem Acc 113:267] yields very reliable estimates of the
Hartree-Fock limit in conjunction with correlation consistent basis sets.
Specifically, a two-point extrapolation of the form
yields HF limits
with an RMS error of 0.1 millihartree using aug-cc-pVQZ and
aug-cc-pV5Z basis sets, and of 0.01 millihartree using aug-cc-pV5Z and
aug-cc-pV6Z basis sets.Comment: Theoretical Chemistry Accounts, in pres
When does a functional correctly describe both the structure and the energy of the transition state?
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