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Ab initio Hartree—Fock calculations of model polyacetylene chains using a Christoffersen basis set

✍ Scribed by J.L. Brédas; J.M. André; J. Delhalle


Book ID
119115644
Publisher
Elsevier Science
Year
1982
Tongue
English
Weight
734 KB
Volume
87
Category
Article
ISSN
0166-1280

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Thermochemical data from ab initio calcu
✍ Dieter Cremer 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 970 KB

## 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