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
Avoiding pitfalls of a theoretical approach: the harmonic oscillator measure of aromaticity index from quantum chemistry calculations
Studies of graphene–chitosan interactions and analysis of the bioadsorption of glucose and cholesterol
Aromaticity of benzenoid hydrocarbons with inserted –B=B– and –BH–BH– groups: a comparison
First principles investigations of vinazene molecule and molecular crystal: a prospective candidate for organic photovoltaic applications
When does a functional correctly describe both the structure and the energy of the transition state?
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