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Thermochemical data from ab initio calculations. I. Estimation of SCF energies for augmented basis sets and Hartree–Fock limit energies
Author(s) -
Cremer Dieter
Publication year - 1982
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540030206
Subject(s) - basis (linear algebra) , basis set , limit (mathematics) , ab initio , hartree–fock method , chemistry , computational chemistry , molecular orbital , atomic physics , molecule , statistical physics , physics , mathematics , mathematical analysis , density functional theory , geometry , organic chemistry
A procedure is outlined which allows an estimation of molecular energies both for a finite basis set including polarization functions and for the Hartree–Fock limit. It is shown that the orbital error of a given minimal basis is covered to a certain relatively constant percentage by an augmented basis set calculation. Thus an improvement factor Q av can be determined by analyzing the corresponding results of small molecules where reasonable estimates of HF limit energies can be taken from the literature. For a combination of Pople's STO ‐3G and 6‐31G* basis sets Q av turns out to be 0.955.