Gaussian basis sets for molecular calculations (correlation consistent basis sets)

Current and Recent Projects:

• New families of correlation consistent basis sets, cc-pVnZ-PP, for use with accurate relativistic pseudopotentials
  • post-d groups 13-18 [J. Chem. Phys. 119, 11099 (2003), ibid, 1113 (2003)]. Available on EMSL website.
  • Groups 11 & 12 transition metals [Theor. Chem. Acc. 114, 283 (2005)]. Available here.
  • Remaning 1st and 2nd row transition metals: in progress
     
• All-electron correlation consistent basis sets for the transition metals, nonrelativistic and DK-relativistic
  • First row 3d-metals [J. Chem. Phys. 123, 064107 (2005)]. Available here and will appear on EMSL website in the near future (http://www.emsl.pnl.gov/forms/basisform.html)
  • cc-pVTZ-DK sets in progress for 2nd and 3rd row metals
     
• Basis sets for core-valence correlation effects
  • 1st and 2nd row atoms, cc-pCVnZ and cc-pwCVnZ [J. Chem. Phys. 117, 10548 (2002).]
  • transition metals - 1st row metals, groups 11&12: included with manuscripts above
  • post-d groups 13-18 with new cc-pVnZ-PP basis sets are in progress
  • cc-pwCVTZ-DK for 2nd and 3rd row metals in progress
     
• Basis sets for explicitly correlated methods, MP2-F12
  • 1st and 2nd row atoms, cc-pVnZ-F12 [Peterson, Adler, and Werner, in preparation, 1/07]

This work is supported by the U.S. National Science Foundation (CHE-0111282 to KAP) and the U.S. Department of Energy, Division of Chemical Sciences, Basic Energy Sciences (through Pacific Northwest National Laboratory, Molecular Theory Group)

Current correlation consistent basis set bibliography

		Correlation consistent basis sets are built up by adding shells of functions to a core set of atomic Hartree-Fock functions. Each function in a shell contributes very similar amounts of correlation energy in an atomic calculation. For the 1st and 2nd row atoms, the cc-pVDZ (correlation consistent-polarized valence double zeta) basis set adds 1s, 1p, and 1d function. The cc-pVTZ set adds another s, p, d, and an f function, etc. Various augmentations to these base sets have also been developed. These include the addition of diffuse functions to better describe anions and weakly interacting molecules (aug-cc-pVnZ), as well as special basis sets designed for describing the effects of correlating the core electrons (cc-pCVnZ and cc-pwCVnZ).     Return to homepage