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Basis sets for explicitly correlated wavefunctions (cc-pVnZ-F12): H, He, B-Ne, and Al-Ar

[As described in K.A. Peterson, T.B. Adler, H.-J. Werner, J. Chem. Phys. 128, 084102 (2008) ]


Core-valence basis sets (cc-pCVnZ & cc-pwCVnZ) for Ga - Kr

[As described in N.J. DeYonker, K.A. Peterson, A.K. Wilson, J. Phys. Chem. A 111, 11383 (2007) ]


4d transition metals (Y - Pd): Pseudopotential- and DK-based sets

[As described in K.A. Peterson, D. Figgen, M. Dolg, and H. Stoll, J. Chem. Phys. 126, 124101 (2007) ]


Revised pseudopotential-based sets for Iodine

[As described in K.A. Peterson, B.C. Shepler, D. Figgen, and H. Stoll, J. Phys. Chem. A 110, 13877 (2006) ]


3d transition metals (Sc - Zn): All-electron sets (nonrelativistic and DK)

[As described in N. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005) ]



Groups 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg): Pseudopotential- and DK-based sets

[As described in K.A. Peterson and C. Puzzarini, Theor. Chem. Acc. 114, 283 (2005) ]



Post-d main group elements: Pseudopotential-based sets (cc-pVnZ-PP and aug-cc-pVnZ-PP)

[As described in K.A. Peterson, J. Chem. Phys. 119, 11099 (2003) ; K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dolg, J. Chem. Phys. 119, 11113 (2003) ]


Correlation consistent basis sets for Calcium

[As briefly described in J. Koput & K.A. Peterson, J. Phys. Chem. A 106, 9595 (2002) ]








This work was funded by the National Science Foundation (Chemistry) and the Department of Energy, Office of Science, Basic Energy Sciences