## 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.

**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.

**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
He_{2}, Ne_{2} and Ar_{2} 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.

**(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
X^{2}Σ^{+} CaOH", Koput, J.;
Peterson, K.A. *J. Phys. Chem. A* **2002**, *106*, 9595-9599.

### 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.