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Investigations of heavily contracted basis sets and superposition errors for some first- and second-row transition elements

✍ Scribed by Lars Pettersson; Ulf Wahlgren

Publisher: Elsevier Science
Year: 1982
Tongue: English
Weight: 324 KB
Volume: 89
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(82)83335-6

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✦ Synopsis

Rcccrbcd 1 March 1981

A new, nc\t-to-mimmsl basis, contracuon is suggested for rust-and second-row lransuion elements. Orbnal and ewitadon encrg~cs ior Fe, Ni, Pd and MO and bond disrsncss for NtO and PdH hare been calculated Tbc results are satisfactory. Horrever, ior PdH a large superposmon error is corrected using a frozen-orbital techmque.

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✍ William J. Pietro; Warren J. Hehre 📂 Article 📅 1983 🏛 John Wiley and Sons 🌐 English ⚖ 739 KB

STO-3G minimal basis sets for first-and second-row transition metals have been formulated and applied to the calculation of equilibrium geometries for a variety of inorganic systems, metal carbonyls, and organometallic compounds. While the overall level of agreement with experiment is not as good as