6-31G* basis set for third-row atoms

Vitaly A. Rassolov, Mark A Ratner, John A. Pople, Paul C. Redfern, Larry A. Curtiss

Research output: Contribution to journalArticle

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Abstract

Medium basis sets based upon contractions of Gaussian primitives are developed for the third-row elements Ga through Kr. The basis functions generalize the 6-31G and 6-31G* sets commonly used for atoms up to Ar. A reexamination of the 6-31G* basis set for K and Ca developed earlier leads to the inclusion of 3d orbitals into the valence space for these atoms. Now the 6-31G basis for the whole third-row K through Kr has six primitive Gaussians for 1s, 2s, 2p, 3s, and 3p orbitals, and a split-valence pair of three and one primitives for valence orbitals, which are 4s, 4p, and 3d. The nature of the polarization functions for third-row atoms is reexamined as well. The polarization functions for K, Ca, and Ga through Kr are single set of Cartesian d-type primitives. The polarization functions for transition metals are defined to be a single 7f set of uncontracted primitives. Comparison with experimental data shows good agreement with bond lengths and angles for representative vapor-phase metal complexes.

Original languageEnglish
Pages (from-to)976-984
Number of pages9
JournalJournal of Computational Chemistry
Volume22
Issue number9
DOIs
Publication statusPublished - Jan 1 2001

Fingerprint

Atoms
Polarization
Metals
Coordination Complexes
Bond length
Metal complexes
Transition metals
Cartesian
Vapors
Basis Functions
Contraction
Inclusion
Experimental Data
Angle
Generalise

Keywords

  • Ab initio
  • Basis sets
  • Hartree-Fock
  • Third-row elements

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

Cite this

Rassolov, V. A., Ratner, M. A., Pople, J. A., Redfern, P. C., & Curtiss, L. A. (2001). 6-31G* basis set for third-row atoms. Journal of Computational Chemistry, 22(9), 976-984. https://doi.org/10.1002/jcc.1058

6-31G* basis set for third-row atoms. / Rassolov, Vitaly A.; Ratner, Mark A; Pople, John A.; Redfern, Paul C.; Curtiss, Larry A.

In: Journal of Computational Chemistry, Vol. 22, No. 9, 01.01.2001, p. 976-984.

Research output: Contribution to journalArticle

Rassolov, VA, Ratner, MA, Pople, JA, Redfern, PC & Curtiss, LA 2001, '6-31G* basis set for third-row atoms', Journal of Computational Chemistry, vol. 22, no. 9, pp. 976-984. https://doi.org/10.1002/jcc.1058
Rassolov VA, Ratner MA, Pople JA, Redfern PC, Curtiss LA. 6-31G* basis set for third-row atoms. Journal of Computational Chemistry. 2001 Jan 1;22(9):976-984. https://doi.org/10.1002/jcc.1058
Rassolov, Vitaly A. ; Ratner, Mark A ; Pople, John A. ; Redfern, Paul C. ; Curtiss, Larry A. / 6-31G* basis set for third-row atoms. In: Journal of Computational Chemistry. 2001 ; Vol. 22, No. 9. pp. 976-984.
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AB - Medium basis sets based upon contractions of Gaussian primitives are developed for the third-row elements Ga through Kr. The basis functions generalize the 6-31G and 6-31G* sets commonly used for atoms up to Ar. A reexamination of the 6-31G* basis set for K and Ca developed earlier leads to the inclusion of 3d orbitals into the valence space for these atoms. Now the 6-31G basis for the whole third-row K through Kr has six primitive Gaussians for 1s, 2s, 2p, 3s, and 3p orbitals, and a split-valence pair of three and one primitives for valence orbitals, which are 4s, 4p, and 3d. The nature of the polarization functions for third-row atoms is reexamined as well. The polarization functions for K, Ca, and Ga through Kr are single set of Cartesian d-type primitives. The polarization functions for transition metals are defined to be a single 7f set of uncontracted primitives. Comparison with experimental data shows good agreement with bond lengths and angles for representative vapor-phase metal complexes.

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