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Ab initio calculations of molecules with efficient GTO basis sets

✍ Scribed by P. Russegger; H. Lischka; P. Schuster

Publisher: Elsevier Science
Year: 1971
Tongue: English
Weight: 285 KB
Volume: 12
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(71)85094-7

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✦ Synopsis

Near HF energies un be obtained with smallGT0 basis sets and optimized functions in the centers of chemical bonds. Energy differences, force constants and charge distributions remein aknost unchangtxl, if the number of gaus- sian functions representing the cusp at the nuclei is reduced drastically. Three examples are discussed in detail: Hz, LiH and Lit.

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