This bibliography describes the development of the correlation consistent family of basis sets. Please cite appropriately.

"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.

"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 in Molpro, etc.) is 0.141.

"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 for He in Table II for aug-cc-pV5Z is incorrect, the value of 0.03109 should be replaced by 0.04664.

"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.

"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.

"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.

"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.

"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.

"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.

"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 are 2.212, 1.063, 0.510, and 0.245.

"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.

"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.

"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.

"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.

"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*, 69-82.

"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: a full series of correlation consistent sets for Ca are available.

"Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K–Fr) and alkaline earth (Ca–Ra) elements", Hill, J.G., Peterson, K.A. *J. Chem. Phys.* **2017**, *147*, 244106.

Note: this contains a revision of the PP based sets for group 2 (Ca–Ra) and a revision of the all-electron DKH sets for Ca.

Note: the wCV functions for the (aug-)cc-pwCV*n*Z-PP sets for Rb were revised in May 2024.

"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.

"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.

"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*, 11383-11393.

"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*, 13877-13883.

Note: this contains a revision of the iodine basis sets and pseudopotentials.

"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.

"Correlation consistent, Douglas–Kroll–Hess relativistic basis sets for the 5p and 6p elements", Bross, D.H., Peterson, K.A. *Theor. Chem. Acc.* **2014**, *133*, 1434.

"Correlation consistent basis sets for the atoms In–Xe" Mahler, A., Wilson, A.K. *J. Chem. Phys.* **2015**, *142*, 084102.

"Relativistic segmented correlation consistent basis sets for the 5p and 6p elements", Schoendorff, G., Boatz, J.A. *J. Phys. Chem. A* **2022**, *126*, 4848.

"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.

"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*, 283-296.

"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.

"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.

"Segmented correlation consistent basis sets for the 4d and 5d transition metals", Schoendorff, G., Boatz, J.A. *J. Chem. Phys.* **2022**, *156*, 064102.

"Correlation consistent basis sets for actinides. I. The Th and U atoms", Peterson, K.A. *J. Chem. Phys.* **2015**, *142*, 074105.

"Reliable potential energy surfaces for the reactions of H_{2}O with ThO_{2}, PaO_{2}^{+}, UO_{2}^{2+} and UO_{2}^{+}", Vasiliu, M., Peterson, K.A., Gibson, J.K., Dixon, D.A. *J. Phys. Chem. A* **2015**, *119*, 11422-11431.

"Correlation consistent basis sets for lanthanides: The atoms La–Lu", Lu, Q., Peterson, K.A. *J. Chem. Phys.* **2016**, *145*, 054111.

"Correlation consistent basis sets for actinides. II. The atoms Ac and Np–Lr", Feng, R., Peterson, K.A. *J. Chem. Phys.* **2017**, *147*, 084108.

Note: this contains a revision of the TZ and QZ all-electron basis sets for Th-U.

"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.

"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.

"The cc-pV5Z-F12 basis set: reaching the basis set limit in explicitly correlated calculations", Peterson, K.A., Kesharwani, M.K., Martin, J.M.L. *Mol. Phys.* **2015**, *113*, 1551-1558.

"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*, 10460-10468.

Note: this work also contains the cc-pV*n*Z-F12/OptRI auxiliary sets for the He atom.

"Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential-based basis sets for the post-d main group elements Ga–Rn", Hill, J.G., Peterson, K.A. *J. Chem. Phys.* **2014**, *141*, 094106.

"Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential-based basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements", Hill, J.G., Shaw, R.A. *J. Chem. Phys.* **2021**, *155*, 174113.

"A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency", Weigend, F. *Phys. Chem. Chem. Phys.* **2002**, *4*, 4285-4291.

"Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations", Weigend, F., Köhn, A., Hättig, C. *J. Chem. Phys.* **2002**, *116*, 3175-3183.

"Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core–valence and quintuple-f basis sets for H to Ar and QZVPP basis sets for Li to Kr", Hättig, C. *Phys. Chem. Chem. Phys.* **2005**, *7*, 59-66.

"Auxiliary Basis Sets for Density Fitting in Explicitly Correlated Calculations: The Atoms H−Ar", Kritikou, S., Hill, J.G. *J. Chem. Theory Comput.* **2015**, *11*, 5269-5276.

"Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core–valence and quintuple-f basis sets for H to Ar and QZVPP basis sets for Li to Kr", Hättig, C. *Phys. Chem. Chem. Phys.* **2005**, *7*, 59-66.

"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*, 10460-10468.

"Auxiliary basis sets for density fitting–MP2 calculations: Nonrelativistic triple-ζ all-electron correlation consistent basis sets for the 3d elements Sc–Zn", Hill, J.G., Platts, J.A. *J. Chem. Phys.* **2008**, *128*, 044104.

"Explicitly correlated composite thermochemistry of transition metal species", Bross, D.H., Hill, J.G., Werner, H.-J., Peterson, K.A. *J. Chem. Phys.* **2013**, *139*, 094302.

Note: this work contains the (aug-)cc-pV*n*Z/MP2Fit (*n* = Q,5) and (aug-)cc-pwCVTZ/MP2Fit auxiliary sets for Sc-Zn.

"Auxiliary basis sets for density-fitted MP2 calculations: Correlation-consistent basis sets for the 4d elements", Hill, J.G., Platts, J.A. *J. Chem. Theory Comput.* **2009**, *5*, 500-505.

"Auxiliary basis sets for density-fitting second-order Møller–Plesset perturbation theory: Weighted core-valence correlation consistent basis sets for the 4d elements Y–Pd", Hill, J.G. *J. Comput. Chem.* **2013**, *34*, 2168-2177.

"Auxiliary basis sets for density fitting second-order Møller-Plesset perturbation theory: Correlation consistent basis sets for the 5d elements Hf-Pt", Hill, J.G. *J. Chem. Phys.* **2011**, *135*, 044105.

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

"Optimized complementary auxiliary basis sets for explicitly correlated methods: aug-cc-pVnZ orbital basis sets", Yousaf, K.E., Peterson, K.A. *Chem. Phys. Lett.* **2009**, *476*, 303-307.

"Approaching the Hartree-Fock limit through the complementary auxiliary basis set singles correction and auxiliary basis sets", Shaw, R.A., Hill, J.G. *J. Chem. Theory Comput.* **2017**, *13*, 1691-1698.

"Explicitly correlated coupled cluster calculations for molecules containing group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements: Optimized complementary auxiliary basis sets for valence and core−valence basis sets", Hill, J.G., Peterson, K.A. *J. Chem. Theory Comput.* **2012**, *8*, 518-526.

This bibliography was originally compiled by Kirk Peterson, we are grateful to him for allowing us to expand upon it. Please let us know about any omissions or errors.