Peterson Research Group

Correlation Consistent Basis Sets

This is a bibliography that describes the development of the correlation consistent family of basis sets.
Most of these basis sets not commonly found in software packages can be downloaded from our repository.

Please cite appropriately and feel free to contact me if you can't find them

H-He, B-Ne

cc-pVDZ through cc-pVQZ for B - Ne and H

"Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron through Neon and Hydrogen", Dunning, Jr., T. H. J. Chem. Phys. 1989, 90, 1007-1023.

aug-cc-pVDZ through aug-cc-pVQZ for H, B-Ne

"Electron Affinities of the First-Row Atoms Revisited. Systematic Basis Sets and Wave Functions", Kendall, R. A.; Dunning, Jr., T. H.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796-6806.

Note: the diffuse p function for H in Table II for aug-cc-pVDZ is incorrect, the correct value (as used at EMSL, in Molpro, etc.) is 0.141.

d-aug and t-aug basis sets; (aug-)cc-pVnZ (n=2-5) for He

"Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties", Woon, D. E.; Dunning, Jr., T. H. J. Chem. Phys. 1994, 100, 2975-2988.

Note: the diffuse s function in the aug-cc-pV5Z of He is incorrect in Table II, the value of 0.03109 should be replaced by 0.04664.

cc-pCVDZ through cc-pCV5Z for B - Ne

"Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon", Woon, D. E.; Dunning, Jr., T. H. J. Chem. Phys. 1995, 103, 4572-4585.

cc-pwCVnZ for B - Ne

"Accurate correlation consistent basis sets for molecular core-valence correlation effects. The second row atoms Al - Ar, and the first row atoms B - Ne revisted", Peterson, K.A.; Dunning, Jr., T.H. J. Chem. Phys. 2002, 117, 10548.

cc-pV6Z for B - Ne

"Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple-zeta correlation-consistent sets for boron through neon", Wilson, A. K.; van Mourik, T.; Dunning, Jr., T. H. Journal of Molecular Structure (Theochem) 1996, 388, 339-349.

aug-cc-pV6Z for He, B - Ne

"Benchmark calculations with correlated molecular wavefunctions. XIII. Potential energy curves for He₂, Ne₂ and Ar₂ using correlation consistent basis sets through augmented sextuple zeta", van Mourik, T.; Wilson, A.K.; Dunning, Jr., T.H., Mol. Phys. 1999, 99, 529-547.

Al-Ar

(aug-)cc-pVDZ through (aug-)cc-pV5Z

"Gaussian Basis Sets for Use in Correlated Molecular Calculations. III. The second row atoms, Al-Ar", Woon, D. E.; Dunning, Jr., T. H., J. Chem. Phys. 1993, 98, 1358-1371.

(aug)cc-pV6Z

"Gaussian basis sets for use in correlated molecular calculations. VIII. Standard and augmented sextuple zeta correlation consistent basis sets for aluminum through argon", van Mourik, T.; Dunning, Jr., T.H., Int. J. Quantum Chem. 2000, 76, 205-221.

Note: the 4 f functions for Sulfur are slightly in error. The correct values should be 2.212, 1.063, 0.510, and 0.245

(aug)cc-pV(D+d)Z through (aug)cc-pV(5+d)Z

"Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited", Dunning, Jr., T.H.; Peterson, K.A.; Wilson, A.K. J. Chem. Phys. 2001, 114, 9244-9253.

cc-pCVnZ and cc-pwCVnZ (n=2-5)

"Accurate correlation consistent basis sets for molecular core-valence correlation effects. The second row atoms Al - Ar, and the first row atoms B - Ne revisted", Peterson, K.A.; Dunning, Jr., T.H. J. Chem. Phys. 2002, 117, 10548.

cc-pCV6Z sets

""Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: The atoms B-Ne and Al-Ar", Hill, J.G.; Mazumder, S; Peterson, K.A. J. Chem. Phys. 2010, 132, 054108.

Post-d Main Group Elements

(aug)cc-pVDZ through (aug)cc-pV5Z for Ga - Kr

"Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton", Wilson, A.K.; Woon, D.E.; Peterson, K.A.; Dunning, Jr., T.H. J. Chem. Phys. 1999, 110, 7667-7676.

cc-pVnZ-DK (n=D-5) for Ga - Kr (recontraction for DK)

"Parallel Douglas-Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas-Kroll contracted basis sets", de Jong, W. A.; Harrison, R. J.; Dixon, D. A. J. Chem. Phys. 2001, 114, 48-53.

cc-pCVnZ and cc-pwCVnZ-DK for Ga - Kr

"Systematically Convergent Correlation Consistent Basis Sets for Molecular Core-Valence Correlation Effects: The Third-Row Atoms Gallium through Krypton", DeYonker, N.J.; Peterson, K.A.; Wilson, A.K. J. Phys. Chem. A 2007, 111, 11383.

(aug-)cc-pVnZ-PP (n=2-5) for Ga - Kr, In - Xe, Tl - Rn

"Systematically convergent basis sets with relativistic pseudopotentials. I. Correlation consistent basis sets for the post-d group 13 - 15 elements", Peterson, K.A. J. Chem. Phys. 2003, 119, 11099.

"Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16 - 18 elements", Peterson, K.A., Figgen, D., Goll, E., Stoll, H., and Dolg, M. J. Chem. Phys. 2003, 119, 11113.

"On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions", Peterson, K.A.; Shepler, B.C.; Figgen, D.; Stoll, H., J Phys. Chem. A 2006, 110, 13877. (revision of iodine basis sets and pseudopotentials)

cc-pwCVnZ-PP (n=2-5) for Ga - Kr, In - Xe, Tl - Rn

"Molecular core-valence correlation effects involving the post-d elements Ga-Rn: Benchmarks and new pseudopotential-based correlation consistent basis sets" Peterson, K.A., Yousaf, K.E. J. Chem. Phys. 2010, 133, 174116.

Transition Metal Elements

(aug-)cc-p(wC)VnZ-DK, (aug)cc-p(wC)VnZ (n=D-5) for 1st row transition metals

"Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc - Zn", Balabanov, N.B.; Peterson, K.A. J. Chem. Phys. 2005, 123, 064107.

"Basis set limit electronic excitation energies, ionization potentials, and electron afﬁnities for the 3d transition metal atoms: Coupled cluster and multireference methods", Balabanov, N.B.; Peterson, K.A. J. Chem. Phys. 2006, 125, 074110 .

(aug-)cc-p(wC)VnZ-PP (n=D-5) for Group 11 and 12 elements (Cu-Au, Zn-Hg)

"Systematically convergent basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements", Peterson, K.A.; Puzzarini, C. Theor. Chem. Acc. 2005, 114, 283.

(aug-)cc-p(wC)VnZ-PP (n=D-5) for 2nd row transition metals (Y-Pd)

"Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd", Peterson, K.A.; Figgen, D.; Dolg, M.; Stoll, H., J. Chem. Phys. 2007, 126, 124101.

(aug-)cc-p(wC)VnZ-PP (n=D-5) for 3rd row transition metals (Hf-Pt)

"Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf - Pt", Figgen, D; Peterson, K.A.; Dolg, M; Stoll, H. J. Chem. Phys. 2009, 130, 164108.

Alkali and Alkaline Earth Metals

(aug-)cc-pVDZ through (aug-)cc-pV5Z for Li, Mg, Na, Mg; also includes cc-pCVnZ, cc-pwCVnZ, and cc-pV(n+d)Z

"Gaussian basis sets for use in correlated molecular calculations. VII. Valence and core-valence basis sets for Li, Na, Be, and Mg", Prascher, B.P.; Woon, D.E.; Peterson, K.A.; Dunning, Jr., T.H.; Wilson, A.K.; Theor. Chem. Acc. 2011, 128, 69.

cc-pCVnZ (n=Q, 5) for Ca

"Ab initio potential energy surface and vibrational-rotational energy levels of X²Σ⁺ CaOH", Koput, J.; Peterson, K.A. J. Phys. Chem. A 2002, 106, 9595-9599.

Note: full series of sets for Ca, including DK basis sets, are available.

Explicit Correlation

cc-pVnZ-F12 (n=D-Q) for H, He, B-Ne, Al-Ar

"Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B-Ne, and Al-Ar", Peterson, K.A.; Adler, T.B.; Werner, H.-J. J. Chem. Phys. 2008, 128, 084102.

cc-pVnZ-F12/OptRI for H, B-Ne, Al-Ar

"Optimized auxiliary basis sets for explicitly correlated methods", Yousaf, K.E.; Peterson, K.A. J. Chem. Phys. 2008, 129, 184108.

aug-cc-pV(n+d)Z/OptRI for H, He, B-Ne, Al-Ar

"Optimized auxiliary basis sets for explicitly correlated methods", Yousaf, K.E.; Peterson, K.A. Chem. Phys. Lett. 2009, 476, 303.

cc-pCVnZ-F12 and cc-pCVnZ-F12/OptRI (n=D-Q) for B-Ne and Al-Ar

""Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: The atoms B-Ne and Al-Ar", Hill, J.G.; Mazumder, S; Peterson, K.A. J. Chem. Phys. 2010, 132, 054108.

cc-pVnZ-F12 & cc-pCVnZ-F12 (n=D-Q) orbital and OptRI sets for Li, Be, Na, Mg

"Correlation consistent basis sets for explicitly correlated wavefunctions: Valence and core-valence basis sets for Li, Be, Na, and Mg", Hill, J.G.; Peterson, K.A. Phys. Chem. Chem. Phys. 2010, 12, 10460. This work also includes the cc-pVnZ-F12/OptRI sets for the He atom.