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Gaussian basis sets for first-, third-, and fourth-row positive and negative ions

✍ Scribed by R. Centoducatte; F. E. Jorge; E. V. R. de Castro

Publisher: John Wiley and Sons
Year: 2001
Tongue: English
Weight: 144 KB
Volume: 82
Category: Article
ISSN: 0020-7608
DOI: 10.1002/1097-461x(2001)82:3<126::aid-qua1023>3.0.co;2-t

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📜 SIMILAR VOLUMES

Gaussian basis sets for the fourth-row m

Gaussian basis sets for the fourth-row main group elements, In–Xe

✍ Ann Strömberg; Odd Gropen; Ulf Wahlgren 📂 Article 📅 1983 🏛 John Wiley and Sons 🌐 English ⚖ 383 KB 👁 1 views

## Abstract Gaussian basis sets, consisting of 15 s‐type, 11 p‐type, and 6 d‐type functions, for the fourth‐row main group elements, In‐Xe, are presented. In order to compare these basis sets with larger ones, calculations have been performed in I~2~ and TeO~2~.

Compact contracted basis sets for third-

Compact contracted basis sets for third-row atoms: Ga–Kr

✍ R. C. Binning Jr.; L. A. Curtiss 📂 Article 📅 1990 🏛 John Wiley and Sons 🌐 English ⚖ 856 KB

The (14sllp5d) primitive basis set of Dunning for the third-row main group atoms Ga-Kr has been contracted [6s4pld]. The core functions have been relatively highly contracted while those which represent the valence region have been left uncontracted to maintain flexibility. Calculations with the [Gs

Accurate atomic Gaussian basis functions

Accurate atomic Gaussian basis functions for second-row atoms: Small split-valence 3-21SP and 4-22SP basis sets

✍ Mitin, Alexander V.; Hirsch, Gerhard; Buenker, Robert J. 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 155 KB 👁 1 views

Small split-valence Gaussian 3-21SP and 4-22SP basis sets, w Ž .x previously reported for the first-row atoms Chem. Phys. Lett., 229, 151 1996 , have been extended for the second-row elements of the Periodic Table . The total energies of the ground states of the second-row atoms calculated with the

Investigations of heavily contracted bas

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

✍ Lars Pettersson; Ulf Wahlgren 📂 Article 📅 1982 🏛 Elsevier Science 🌐 English ⚖ 324 KB

## 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 e

An improved generator coordinate Hartree

An improved generator coordinate Hartree–Fock method applied to the choice of contracted Gaussian basis sets for first-row diatomic molecules

✍ J. C. Pinheiro; F. E. Jorge; E. V. R. de Castro 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 373 KB 👁 2 views

Accurate Gaussian basis sets (18s for Li and Be and 20s11p for the atoms from B to Ne) for the first-row atoms, generated with an improved generator coordinate Hartree-Fock method, were contracted and enriched with polarization functions. These basis sets were tested for B 2 , C 2 , BeO, CN -, LiF,

Accurate small split-valence 3-21SP and

Accurate small split-valence 3-21SP and 4-22SP basis sets for the first-row atoms

✍ Alexander V. Mitin; Gerhard Hirsch; Robert J. Buenker 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 524 KB

Split-valence Gaussian 3-21SP and 4-22SP basis sets are presented for the ground states of the first-row elements of the Periodic Table . The total energies of the atoms calculated with the new basis sets are significantly lower than those obtained with the well-known 3-21G and 4-31G basis sets. Thi