Abstract.
Gaussian-3 ground-state total electronic energies have been approximated using single point 6-31G(d) basis set Harteee–Fock self-consistent-field (HF-SCF) total energies and partial charges based on our earlier rapid estimation of correlation energy from partial charges method. Sixty-five closed-shell neutral molecules (composed of H, C, N, O, and F atoms) of the G2/97 thermochemistry database were selected for the present study. The main feature in this work is that the␣basis set error has been treated by the least squares fit of rapid estimation of basis set error and correlation energy from partial charges (REBECEP) atomic parameters. With these parameters a rather accurate closed-shell ground-state electronic total energy can be obtained from a small basis set HF-SCF calculation in the vicinity of stationary points. The average absolute deviation of the best REBECEP enthalpies of formation from the experimental enthalpies of formation is 1.39 kcal/mol for the test set of 65 enthalpies of neutral molecules.
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Received: 11 December 2000 / Accepted: 6 February 2001/Published online: 11 October 2001
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Kristyán, S., Ruzsinszky, A. & Csonka, G. Accurate thermochemistry from corrected Hartree–Fock results: rapid estimation of nearly experimental quality total energy using the small 6-31G(d) basis set. Theor Chem Acc 106, 319–328 (2001). https://doi.org/10.1007/s002140100282
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DOI: https://doi.org/10.1007/s002140100282