65 research outputs found

    Comment on: "Estimating the Hartree-Fock limit from finite basis set calculations" [Jensen F (2005) Theor Chem Acc 113:267]

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    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 EHF,L=EHF,+A(L+1)exp(9L)E_{HF,L}=E_{HF,\infty}+A(L+1)\exp(-9\sqrt{L}) yields HF limits EHF,E_{HF,\infty} 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

    Theoretical investigation of Banert cascade reaction

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