Ab initio calculations of molecules with efficient GTO basis sets

P. Russegger, H. Lischka, P. Schuster

Research output: Contribution to journalArticle

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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 languageEnglish
Pages (from-to)392-395
Number of pages4
JournalChemical Physics Letters
Volume12
Issue number2
DOIs
StatePublished - Dec 15 1971

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