Ab initio calculations of molecules with efficient GTO basis sets

P. Russegger; H. Lischka; P. Schuster

doi:10.1016/0009-2614(71)85094-7

Ab initio calculations of molecules with efficient GTO basis sets

P. Russegger, H. Lischka, P. Schuster

Chemistry and Biochemistry

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Abstract

Near HF energies can be obtained with small GTO basis sets and optimized functions in the centers of chemical bonds. Energy differences, force constants and charge distributions remain almost unchanged, if the number of gaussian functions representing the cusp at the nuclei is reduced drastically. Three examples are discussed in detail: H₂. LiH and Li₂.

Original language	English
Pages (from-to)	392-395
Number of pages	4
Journal	Chemical Physics Letters
Volume	12
Issue number	2
DOIs	https://doi.org/10.1016/0009-2614(71)85094-7
State	Published - Dec 15 1971

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title = "Ab initio calculations of molecules with efficient GTO basis sets",

abstract = "Near HF energies can be obtained with small GTO basis sets and optimized functions in the centers of chemical bonds. Energy differences, force constants and charge distributions remain almost unchanged, if the number of gaussian functions representing the cusp at the nuclei is reduced drastically. Three examples are discussed in detail: H2. LiH and Li2.",

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AU - Lischka, H.

AU - Schuster, P.

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N2 - Near HF energies can be obtained with small GTO basis sets and optimized functions in the centers of chemical bonds. Energy differences, force constants and charge distributions remain almost unchanged, if the number of gaussian functions representing the cusp at the nuclei is reduced drastically. Three examples are discussed in detail: H2. LiH and Li2.

AB - Near HF energies can be obtained with small GTO basis sets and optimized functions in the centers of chemical bonds. Energy differences, force constants and charge distributions remain almost unchanged, if the number of gaussian functions representing the cusp at the nuclei is reduced drastically. Three examples are discussed in detail: H2. LiH and Li2.

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Ab initio calculations of molecules with efficient GTO basis sets

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