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Basis Sets

I. Pople basis sets

STO-3G
W.J. Hehre, R.F. Stewart, and J.A. Pople, Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals, J. Chem. Phys. 51, 2657 (1969); for first-row elements H-Ne
W.J. Hehre, R. Ditchfield, R.F. Stewart, and J.A. Pople, Self‐Consistent Molecular Orbital Methods. IV. Use of Gaussian Expansions of Slater‐Type Orbitals. Extension to Second‐Row Molecules, J. Chem. Phys. 52, 2769 (1970); for second-row elements (Na-Ar) and improved scale factors for Li and Be
W.J. Pietro, B.A. Levi, W.J. Hehre, and R.F. Stewart, Molecular orbital theory of the properties of inorganic and organometallic compounds. 1. STO-NG basis sets for third-row main-group elements, Inorg. Chem. 19, 2225 (1980); for third-row elements

3-21G
J.S. Binkley, J.A. Pople, and W.J. Hehre, Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements, J. Am. Chem. Soc. 102, 939 (1980); for first-row elements
M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro, and W.J. Hehre, Self-consistent molecular-orbital methods. 22. Small split-valence basis sets for second-row elements, J. Am. Chem. Soc. 104, 2797 (1982); for second-row elements

4-31G
R. Ditchfield, W.J. Hehre, and J.A. Pople, Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules, J. Chem. Phys. 54, 724 (1971); for H,C-F
M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro, and W.J. Hehre, Self-consistent molecular-orbital methods. 22. Small split-valence basis sets for second-row elements, J. Am. Chem. Soc. 104, 2797 (1983); for Na-Ar

6-31G
W.J. Hehre, R. Ditchfield, and J.A. Pople, Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules, J. Chem. Phys. 56, 2257 (1972); for H,Be,C-Ne
J.D. Dill and J.A. Pople, Self‐consistent molecular orbital methods. XV. Extended Gaussian‐type basis sets for lithium, beryllium, and boron, J. Chem. Phys. 62, 2921 (1975); for Li,Be,B

6-31G* and 6-31G**
polarization functions from
P.C. Hariharan and J.A. Pople, The influence of polarization functions on molecular orbital hydrogenation energies, Theor. Chim. Acta 28, 213 (1973); for H-Ne

6-311G**
R. Krishnan, J.S. Binkley, R. Seeger, and J.A. Pople, Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions, J. Chem. Phys. 72, 650 (1980); for H-Ne

6-31++G**
diffuse functions from
T. Clark, J. Chandrasekhar, G.W. Spitznagel, and P. von R. Schleyer, Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+G basis set for first‐row elements, Li–F J. Comp. Chem. 4, 294 (1983)

II. Dunning-Huzinaga basis sets

DZP
sp sets from
T.H. Dunning, Jr., Gaussian basis functions for use in moleculara calculations. I. Contraction of (9s5p) atomic basis sets for the first-row atoms, J. Chem. Phys. 53, 2823 (1970); 4s contracted to 2s for H, 9s5p contracted to 4s2p for B-F
polarization functions from
L.T. Redmon, G.D. Purvis, and R.J. Bartlett, Accurate binding energies of diborane, borane carbonyl, and borazane determined by many-body perturbation theory, J. Am. Chem. Soc. 101, 2856 (1979); for H,B,C,N, and O

TZ2P
sp sets from
T.H. Dunning, Jr., Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First‐Row Atoms J. Chem. Phys. 55, 716 (1971); 5s contracted to 3s for G, 10s6p contracted to 5s3p for B-F
polarization functions from
J. Gauss, J.F. Stanton, and R.J. Bartlett, Analytic ROHF–MBPT(2) second derivatives, J. Chem. Phys. 97, 7825 (1992)

III. Karlsruhe basis-sets

A. Schäfer, H. Horn, and R. Ahlrichs, Fully optimized contracted Gaussian basis sets for atoms Li to Kr, J. Chem. Phys. 97, 2571 (1992)
A. Schäfer, C. Huber, and R. Ahlrichs, Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr, J. Chem. Phys. 100, 5829 (1994) (TZV for Li to Kr)
R. Ahlrichs and K. May, Contracted all-electron Gaussian basis sets for atoms Rb to Xe , Phys. Chem. Chem. Phys. 2, 943 (2000) (SV and TZV for Rb to Xe)
F. Weigend, F. Furche, and R. Ahlrichs, Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr, J Chem. Phys. 119, 12753 (2003) (QZV for H to Kr)

dzp, tzp, tzplarge, qzp, and qz2p
A. Schäfer, H. Horn, and R. Ahlrichs, Fully optimized contracted Gaussian basis sets for atoms Li to Kr, J. Chem. Phys. 97, 2571 (1992)
polarization functions from
J. Gauss, Effects of electron correlation in the calculation of nuclear magnetic resonance chemical shifts, J. Chem. Phys. 99, 3629 (1993)

IV. Dunning's correlation-consistent basis sets

cc-pVXZ
T.H. Dunning, Jr., Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen, J. Chem. Phys. 90, 1007 (1989); cc-pVXZ (X=D,T,Q,5) for H, B-Ne
A.K. Wilson, T. van Mourik, T.H. Dunning, Jr., Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon, J. Mol. Struct. (THEOCHEM) 388, 339 (1996); cc-pVXZ (X=6) for B-Ne
D.E. Woon and T.H. Dunning, Jr., Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon, J. Chem. Phys. 98, 1358 (1993); cc-pVXZ (X=D,T,Q,5) for Al-Ar
T. van Mourik and T.H. Dunning, Jr., Gaussian basis sets for use in correlated molecular calculations. VIII. Standard and augmented sextuple zeta correlation consistent basis sets for aluminum through argon, Int. J. Quantum Chem. 76, 205 (2000); cc-pVXZ (X=6) for Al-Ar
A.K. Wilson, D.E. Woon, K.A. Peterson, T.H. Dunning, Jr., Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton, J. Chem. Phys. 110, 7667 (1999); cc-pVXZ (X=D,T,Q,5) for Ga-Kr
N.B. Balabanov and K.A. Peterson, Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc-Zn, J. Chem. Phys. 123, 064107 (2005); cc-pVXZ (X=T,Q,5) for Sc-Zn

aug-cc-pVXZ, d-aug-cc-pVXZ, t-aug-cc-pVXZ
R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions, J. Chem. Phys. 96, 6796 (1992); aug-cc-pVXZ (X=D,T,Q) for H, B-Ne
D.E. Woon and T.H. Dunning, Jr., Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties, J. Chem. Phys. 100, 2975 (1994); d-aug and t-aug sets for H, B-Ne
D.E. Woon and T.H. Dunning, Jr., Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon, J. Chem. Phys. 98, 1358 (1993); aug-cc-pVXZ (X=D,T,Q,5) for Al-Ar
T. van Mourik, A.K. Wilson, T.H. Dunning, Jr., Benchmark calculations with correlated molecular wavefunctions. XIII. Potential energy curves for He2, Ne2 and Ar2 using correlation consistent basis sets through augmented sextuple zeta, Mol. Phys. 96, 529 (1999); aug-cc-pV6Z for B-Ne
T. van Mourik and T.H. Dunning, Jr., Gaussian basis sets for use in correlated molecular calculations. VIII. Standard and augmented sextuple zeta correlation consistent basis sets for aluminum through argon, Int. J. Quantum Chem. 76, 205 (2000); aug-cc-pVXZ (X=6) for Al-Ar

cc-pV(X+d)Z
T.H. Dunning, Jr., K.A. Peterson, and A.K. Wilson, Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited, J. Chem.Phys. 114, 9244 (2001)

cc-pCVXZ
D.E. Woon and T.H. Dunning, Jr., Gaussian basis sets for use in correlated molecular calculations. V. Core‐valence basis sets for boron through neon, J. Chem. Phys. 103, 4572 (1995); cc-pCVXZ (X=D,T,Q,5) for B-Ne
K.A. Peterson and T.H. Dunning, Jr., Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited, J. Chem. Phys. 117, 10548 (2002); cc-pCVXZ (X=D,T,Q,5)) for Al-Ar
N.J. DeYonker, K.A. Peterson, and A. Wilson, Systematically Convergent Correlation Consistent Basis Sets for Molecular Core−Valence Correlation Effects:  The Third-Row Atoms Gallium through Krypton, J. Phys. Chem. A 111, 11383 (2007); cc-pCVXZ (X=D,T,Q,5) for Ga-Kr

cc-pwCVXZ
K.A. Peterson and T.H. Dunning, Jr., Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited, J. Chem. Phys. 117, 10548 (2002); cc-pwCVXZ (X=D,T,Q,5)) for B-Ne and Al-Ar
N.B. Balabanov and K.A. Peterson, Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc–Zn, J. Chem. Phys. 123, 064107 (2005); cc-pwCVXZ (X=T,Q,5) for Sc-Zn

aug-cc-pCVXZ and aug-cc-pwCVXZ
for references, see aug-cc-pVXZ, as same sets of diffuse functions are used for the valence and core-valence basis sets

cc-pVXZ-PP
K.A. Peterson, Systematically convergent basis sets with relativistic pseudopotentials. I. Correlation consistent basis sets for the post-d group 13-15 elements, J. Chem. Phys. 119, 11099 (2003); cc-pwCVXZ-PP (X=D,T,Q,5)) for main-group elements
K.A. Peterson and C. Puzzzarini, 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, Theor. Chem. Acc. 114, 283-296 (2005); cc-pVXZ-PP (X=D,T,Q,5)) for group 11 and 12
with ECPs from
B. Metz, H. Stoll, and M. Dolg, Small-core multiconfiguration-Dirac-Hartree-Fock-adjusted pseudopotentials for post-d main group elements: Application to PbH and PbO, J. Chem. Phys. 113, 2563-2569 (2000)

cc-pwCVXZ-PP

K.A. Peterson and K. E. Yousaf, Molecular core-valence correlation effects involving the post-d elements Ga-Rn: Benchmarks and new pseudopotential-based correlation consistent basis sets, J. Chem. Phys. 133, 174116 (2010); cc-pwCVXZ (X=D,T,Q,5)) for main-group elements Ga-Rn

V. NASA Ames atomic natural orbital (ANO) basis sets

J. Almlöf and P.R. Taylor, General contraction of Gaussian basis sets. I. Atomic natural orbitals for first‐ and second‐row atoms, J. Chem. Phys. 86, 4070 (1987)
J. Almlöf and P.R. Taylor, General contraction of Gaussian basis sets. II. Atomic natural orbitals and the calculation of atomic and molecular properties, J. Chem. Phys. 92, 551 (1990)
J. Almlöf and P.R. Taylor, Atomic Natural Orbital (ANO) Basis Sets for Quantum Chemical Calculations, Adv. Quant. Chem. 22, 301 (1991)
C.W. Bauschlicher and P.R. Taylor, Atomic natural orbital basis sets for transition metals, Theor. Chim. Acta 86, 13 (1993)

VI. WMR atomic natural orbital (ANO) basis sets

P.-O. Widmark, P.A. Malmqvist, and B.O Roos, Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions I. First row atoms, Theor, Chem. Acc. 77, 291 (1990); large sets for H-Ne
P.-O. Widmark, B.J. Persson, and B.O. Roos, Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions II. Second row atoms, Theor. Chem. Acc. 79, 419 (1991); large sets for Na-Ar
K. Pierloot, B. Dumez, P.-O. Widmark, and B.O. Roos, Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions IV. Medium size basis sets for the atoms H-Kr, Theor. Chem. Acc. 90, 87 (1991); medium-sized sets for H-Kr

VII: ANO-RCC basis sets

P.-O. Widmark, P.-Å. Malmqvist, and B.O. Roos, Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions I. First row atoms, Theor. Chim. Acta 77, 291 (1990); H-He
B.O. Roos, V. Veryazov, and P.O. Widmark, Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers, Theor. Chem. Acc. 111, 345 (2004); Li Be Na Mg K Ca Rb Sr Cs Ba Fr Ra
B.O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, Main Group Atoms and Dimers Studied with a New Relativistic ANO Basis Set, J. Phys. Chem. A 108, 2851 (2005); B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr In Sn Sb Te I Xe Tl Pb Bi Po At Rn
B.O. Roos, R. Lindh and P.-Å. Malmqvist, V. Veryazov and P.-O. Widmark, New Relativistic ANO Basis Sets for Transition Metal Atoms, J. Phys. Chem. A 109, 6575 (2005); Sc Ti V Cr Mn Fe Co Ni Cu Zn Y Zr Nb Mo Tc Ru Rh Pd Ag Cd Hf Ta W Re Os Ir Pt Au Hg
B.O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, New relativistic ANO basis sets for actinide atoms, Chem. Phys. Letters 409, 295 (2005); Ac Th Pa U Np Pu Am Cm
B.O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3, J. Phys. Chem. A 112, 11431 (2008); La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu

VIII. Sadlej basis sets

A.J. Sadlej, Medium-size polarized basis sets for high-level correlated calculations of molecular electric properties, Collec. Czech. Chem. Commun. 53, 1995 (1988)
A.J. Sadlej and M. Urban, Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties: III. Alkali (Li, Na, K, Rb) and alkaline-earth (Be, Mg, Ca, Sr) atoms. J. Mol. Struct. (THEOCHEM) 234, 147 (1991); alkali and earth-alkali atoms
A.J. Sadlej, Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties II. Second-row atoms: Si through Cl, Theor. Chim. Acta 79, 123 (1992); second-row elements Si to Cl
A.J. Sadlej, Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties IV. Third-row atoms: Ge through Br, Theor. Chim. Acta 81, 45 (1992); third-row elements Ge to Br
A.J. Sadlej, Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties V. Fourth-row atoms: Sn through I, Theor. Chim. Acta 81, 339 (1992); fourth-row elements Sn to I

VIII. Basis sets for spin-spin couplings

ccJ-pVXZ (X=D,T,Q,and 5) sets
U. Benedikt, A.A. Auer, and F. Jensen, Optimization of augmentation functions for correlated calculations of spin-spin coupling constants and related properties, J. Chem. Phys. 129, 064111 (2008)

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CFOUR is partially supported by the U.S. National Science Foundation.