✦ LIBER ✦
Thermochemical data from ab initio calculations. I. Estimation of SCF energies for augmented basis sets and Hartree–Fock limit energies
✍ Scribed by Dieter Cremer
- Publisher
- John Wiley and Sons
- Year
- 1982
- Tongue
- English
- Weight
- 970 KB
- Volume
- 3
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
Abstract
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.