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Correlation Consistent Basis Sets

The following downloads are some of the basis sets developed within the Peterson group. Also available is a bibliography of the correlation consistent basis sets. Additional basis sets and related download resources are the Stuttgart/Koeln PP site and the EMSL Basis Set Exchange.

Main Group

PP-based F12 basis sets (orbital, OPTRI, MP2FIT) for Ga-Kr, In-Xe, and Tl-Rn
[As described in J.G. Hill and K.A. Peterson, J. Chem. Phys. 141 094106 (2014)]

Relativistic DK basis sets (cc-pVnZ-DK, cc-pwCVnZ-DK, aug-cc-pVnZ-DK) for the post-d 5p and 6p elements In-Xe & Tl-Rn
[As described in D.H. Bross and K.A. Peterson, Theor. Chem. Acc. 133, 1434(2013)]

Core-valence basis sets (cc-pwCVnZ-PP) for the post-d elements Ga-Kr, In-Xe, Tl-Rn
[As described in K.A. Peterson and K.E. Yousaf, J. Chem. Phys. 133, 174116 (2010)]

CV basis sets for explicitly correlated wavefunctions (cc-pCVnZ-F12): B-Ne and Al-Ar
[As described in J.G. Hill, S. Mazumder, and K.A. Peterson, J. Chem. Phys. 132, 054108 (2010)]

Auxiliary RI basis sets for explicitly correlated wavefunctions (cc-pCVnZ-F12): B-Ne and Al-Ar
[As described in J.G. Hill, S. Mazumder, and K.A. Peterson, J. Chem. Phys. 132, 054108 (2010)]

cc-pCV6Z for Al-Ar
[As described in J.G. Hill, S. Mazumder, and K.A. Peterson, J. Chem. Phys. 132, 054108 (2010)]

Auxiliary RI basis sets for explicitly correlated wavefunctions (aug-cc-pVnZ orbital sets): H, B-Ne, and Al-Ar
[As described in K.E. Yousaf and K.A. Peterson, Chem. Phys. Lett. 476, 303 (2009)]

Auxiliary RI basis sets for explicitly correlated wavefunctions (cc-pVnZ-F12 orbital sets): H, B-Ne, and Al-Ar
[As described in K.E. Yousaf and K.A. Peterson, J. Chem. Phys. 129, 184108 (2008)]

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)]

Revised pseudopotential-based sets for Iodine (cc-pVnZ-PP and aug-cc-pVnZ-PP)
[As described in K.A. Peterson, B.C. Shepler, D. Figgen, and H. Stoll, J. Phys. Chem. A 110, 13877 (2006)]

Pseudopotential-based sets for Ga-Kr, In-Xe, Tl-Rn (cc-pVnZ-PP and aug-cc-pVnZ-PP)
[As described in K.A. Peterson, J. Chem. Phys. 119, 11099 (2003) and K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dolg, J. Chem. Phys. 119, 11113 (2003)]

Transition Metals

3d transition metal MP2FIT auxiliary sets cc-pVnZ and aug-cc-pVnZ (TZ, QZ) and aug-cc-pwCVTZ
[As described in D.H. Bross, J.G. Hill, H.-J. Werner, and K.A. Peterson, J. Chem. Phys. 139, 094302 (2013).

Groups 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg): OptRI auxiliary sets for aug-cc-pVnZ-PP and aug-cc-pwCVnZ-PP
[As described in J.G. Hill and K.A. Peterson, J. Chem. Theor. Comp. 8, 518 (2012)]

5d transition metals (Hf - Pt): Pseudopotential- and DK-based sets (cc-pVnZ-PP, cc-pVnZ-DK)
[As described in D. Figgen, K.A. Peterson, M. Dolg, and H. Stoll, J. Chem. Phys. 130, 164108 (2009)]

4d transition metals (Y - Pd): Pseudopotential- and DK-based sets (cc-pVnZ-PP, cc-pVnZ-DK)
[As described in K.A. Peterson, D. Figgen, M. Dolg, and H. Stoll, J. Chem. Phys. 126, 124101 (2007)]

3d transition metals (Sc - Zn): All-electron sets (cc-pVnZ and cc-pVnZ-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): cc-pVnZ-PP, cc-pVTZ-DK
[As described in K.A. Peterson and C. Puzzarini, Theor. Chem. Acc. 114, 283 (2005)]

Alkali and Alkaline Earth Metals

PP-based correlation consistent basis sets for Ca, Sr, Ba, Ra
[As briefly described in Li et al., Mol. Phys. 111, 2292 (2013)]

Correlation consistent basis sets for explicit correlation (orbital and auxiliary): Li, Be, Na, Mg
[As described in J.G. Hill and K.A. Peterson, Phys. Chem. Chem. Phys. 12, 10460 (2010)]

Correlation consistent basis sets for Li, Be, Na, Mg
[As described in Prascher et al., Theor. Chem. Acc. 128, 69 (2011)].

DK-contracted Correlation consistent basis sets for Li, Be, Na, Mg
[As described in Prascher et al., Theor. Chem. Acc. 128, 69 (2011)].

All-electron Correlation consistent basis sets for calcium (cc-pVnZ)
[As briefly described in J. Koput & K.A. Peterson, J. Phys. Chem. A 106, 9595 (2002)]

Lanthanide and Actinide Elements

The lanthanide atoms (La-Lu): DK3-based sets (cc-pVnZ-DK3)
[As described in Q. Lu and K.A. Peterson, J. Chem. Phys. 145, 054111 (2016)]

The Pa, Th, and U atoms: Pseudopotential- and DK3-based sets (cc-pVnZ-PP, cc-pVnZ-DK3)
[As described in K.A. Peterson, J. Chem. Phys. 142, 074105 (2015); M. Vasiliu, K.A. Peterson, J.K. Gibson, D.A. Dixon, J. Phys. Chem. A 119, 11422 (2015)]



This work is currently funded by the Department of Energy, Office of Science, Basic Energy Sciences (Heavy Element Program). Past funding by the National Science Foundation (Chemistry) is gratefully acknowledged.


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