Development of Correlation Consistent Basis Sets

Most of these basis sets can be downloaded from https://bse.pnl.gov/bse/portal (otherwise try:  http://tyr0.chem.wsu.edu/~kipeters/basissets/basis.html)

(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.

    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. Journal of Chemical Physics 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, 96, 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. Journal of Chemical Physics 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. Journal of Chemical Physics 2002, 117, 10548.


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. Journal of Chemical Physics 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. Journal of Chemical Physics 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. Journal of Physical Chemistry 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. Journal of Chemical Physics 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. Journal of Chemical Physics 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., Journal of Physical Chemistry A 2006, 110, 13877. (revision of iodine basis sets and pseudopotentials)

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. Journal of Chemical Physics 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., Journal of Chemical Physics 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. Journal of Chemical Physics 2009, 130, 164108.



Alkali and Alkaline Earth Metals

(aug-)cc-pVDZ through (aug-)cc-pV5Z for Li, Mg, Na, Mg; also includes cc-pCVnZ 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, 69-82.

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 at http://tyr0.chem.wsu.edu/~kipeters/basissets/basis.html.

Explicit Correlation

cc-pVnZ-F12 (n=D-Q) for H, 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. Journal of Chemical Physics 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. Journal of Chemical Physics 2008, 129, 184108.

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

"Optimized complementary auxiliary basis sets for explicitly correlated methods: aug-cc-pVnZ orbital basis sets", Yousaf, K.E.; Peterson, K.A. Chemical Physics Letters 2009, in press.