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 Basis Set Exchange.
In particular, see also the repository of Grant Hill: http://www.grant-hill.group.shef.ac.uk/ccrepo/
Main Group
cc-pV5Z-F12 basis sets for H, He, B-Ne, and Al-Ar including cc-pVnZ-F12rev2 for H
[As described in K.A. Peterson, M.K. Kesharwani, and J.M.L. Martin, Mol. Phys. 113, 1551 (2015) and N. Sylvetsky, K.A. Peterson, A. Karton, and J.M.L. Martin, J. Chem. Phys. 144, 214101 (2016)]
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 - both DKH2 and DKH3) 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- and DK-based correlation consistent basis sets for K-Fr and Ca-Ra
[As described in J.G. Hill and K.A. Peterson, J. Chem. Phys. 147, 244106 (2017)] These supercede the ones below for Ca-Ra!
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 actinide atoms (Ac-Lr): DK3- and X2C-based sets (cc-pVnZ-DK3, cc-pVnZ-X2C, + wCV)
[As described in R. Feng and K.A. Peterson, J. Chem. Phys. 147, 084108 (2017)]
The lanthanide atoms (La-Lu): DK3- and X2C-based sets (cc-pVnZ-DK3, cc-pVnZ-X2C, +wCV)
[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, +wCV)
[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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