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.
  • 2nd row transition metals [J. Chem. Phys. 126, 124101 (2007)]. Available here.
  • 1st and 3rd row transition metals: completed, manuscripts in preparation.
  • Effect of tight f functions for post-d main group elements, cc-pV(n+f)Z-PP
     
• All-electron correlation consistent basis sets for the transition metals, nonrelativistic and DK-relativistic
  • 3d-metals [J. Chem. Phys. 123, 064107 (2005)]. Available here and on EMSL website
  • cc-pVTZ-DK sets available for 2nd row metals (see link above), 1st and 3rd rows coming soon as above.
     
• 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, 2nd row metals, groups 11&12: included with manuscripts above
  • post-d groups 13-18 with cc-pwCVnZ-PP basis sets: completed, manuscript in preparation
     
• Basis sets for explicitly correlated methods, MP2-F12
  • 1st and 2nd row atoms, cc-pVnZ-F12 [J. Chem. Phys. 128, 084102 (2008)].
  • F12 basis sets for core correlation effects, cc-pCVnZ-F12
    
  
  
• Fitting basis sets, RI sets for F12
  • 1st and 2nd row atoms, OptRI for cc-pVnZ-F12 [J. Chem. Phys. 129, 184108 (2008)]
  • DF and RI fitting basis sets for post-d main group elements and cc-pVnZ-PP orbital basis sets
    

This work is supported by the U.S. National Science Foundation (CHE-0111282 and CHE-0723997 to KAP) and the U.S. Department of Energy, Division of Chemical Sciences, Basic Energy Sciences (through Pacific Northwest National Laboratory, Molecular Theory Group)

Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.

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