Thermochemical data from  ab initio  calculations. I. Estimation of  SCF  energies for augmented basis sets and Hartree–Fock limit energies | Zendy

Cremer Dieter | Zendy

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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.

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