title: Quality of contracted Gaussian-type function basis sets.
abstract: The valence quality of contracted (C) Gaussian-type function (GTF) basis sets in molecular calculations is discussed for the first- through fourth-row atoms. The split-valence basis sets derived from minimal-type CGTF sets are compared with those derived from primitive (P) GTF sets. Using F, Cl, Br, and I atoms and their homonuclear diatomics as test species, we find that the split-valence CGTF sets have almost the same quality as PGTF sets with larger s and p expansion terms: for example, the (53/5), (533/53), (5333/533/5), and (53 333/5333/53) CGTF sets correspond approximately to the [9/5], [15/9], [19/15/5], and [22/18/7] PGTF sets for the first- to fourth-row atoms, respectively, where the slash separates the s, p, and d symmetries. For the main group atoms of the four rows, we recommend using the above-mentioned CGTFs or larger.
authors.affiliation: Library and Information Processing Center and Institute of Natural Sciences, Nagoya City University, Nagoya, Aichi 467-8501, Japan.
authors.forename: Hiroshi
authors.initials: H
authors.lastname: Tatewaki
authors.forename: Toshikatsu
authors.initials: T
authors.lastname: Koga
authors.forename: Tsuyoshi
authors.initials: T
authors.lastname: Shimazaki
authors.forename: Shigeyoshi
authors.initials: S
authors.lastname: Yamamoto