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Basis Sets

I. Pople basis sets

STO-3G
W.J. Hehre, R.F. Stewart, and J.A. Pople, J. Chem. Phys. 51, 2657 (1969); for first-row elements H-Ne)
W.J. Hehre, R. Ditchfield, R.F. Stewart, and J.A. Pople, 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, Inorg.Chem. 19, 2225 (1980); for third-row elements

3-21G
J.S. Binkley, J.A. Pople, and W.J. Hehre, 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, J. Am. Chem. Soc. 104, 2797 (1982); for second-row elements

4-31G
R. Ditchfield, W.J. Hehre, and J.A. Pople, 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, J. Am. Chem. Soc. 104, 2797 (1983); for Na-Ar

6-31G
W.J. Hehre, R. Ditchfield, and J.A. Pople, J. Chem. Phys. 56, 2257 (1972); for H,Be,C-Ne
J.D. Dill and J.A. Pople, 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, Theor. Chim. Acta 28, 213 (1973); for H-Ne

6-311G**
R. Krishnan, J.S. Binkley, R. Seeger, and J.A. Pople, J. Chem. Phys. 72, 650 (1980); for H-Ne

6-31++G**
diffuse functions from
T. Clark, J. Chandrasekhar, and P. von R. Schleyer, J. Comp. Chem. 4, 294 (1983)

II. Dunning-Huzinaga basis sets

DZP
sp sets from
T.H. Dunning, Jr., 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, J. Am. Chem. Soc. 101, 2856 (1979); for H,B,C,N, and O

TZ2P
sp sets from
T.H. Dunning, Jr., 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, J. Chem. Phys. 97, 7825 (1992)

III. Karlsruhe basis-sets

A. Schäfer, H. Horn, and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992)
A. Schäfer, C. Huber, and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994) (TZV for Li to Kr)
R. Ahlrichs and K. May, Phys. Chem. Chem. Phys. 2, 943 (2000) (SV and TZV for Rb to Xe)
F. Weigend, F. Furche, and R. Ahlrichs, J Chem. Phys. 119, 12753 (2003) (QZV for H to Kr)

dzp, tzp, tzplarge, qzp, and qz2p
A. Schäfer, H. Horn, and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992)
polarization functions from
J. Gauss, J. Chem. Phys. 99, 3629 (1993)

IV. Dunning's correlation-consistent basis sets

cc-pVXZ
T.H. Dunning, Jr., 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., J. Mol. Struct. (THEOCHEM) 388, 339 (1996); cc-pVXZ (X=6) for B-Ne
D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993); cc-pVXZ (X=D,T,Q,5) for Al-Ar
T. van Mourik and T.H. Dunning, Jr., 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., J. Chem. Phys. 110, 7667 (1999); cc-pVXZ (X=D,T,Q,5) for Ga-Kr
N.B. Balabanov and K.A. Peterson, 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, 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., J. Chem. Phys. 100, 2975 (1994); d-aug and t-aug sets for H, B-Ne
D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993); aug-cc-pVXZ (X=D,T,Q,5) for Al-Ar
T. van Mourik, Mol. Phys. 96, 529 (1999); aug-cc-pV6Z for B-Ne
T. van Mourik and T.H. Dunning, Jr., 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, J. Chem.Phys. 114, 9244 (2001)

cc-pCVXZ
D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 103, 4572 (1995); cc-pCVXZ (X=D,T,Q,5) for B-Ne
K.A. Peterson and T.H. Dunning, Jr., 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, 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., 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, 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

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

J. Almlöf and P.R. Taylor, J. Chem. Phys. 86, 4070 (1987)
J. Almlöf and P.R. Taylor, J. Chem. Phys. 92, 551 (1990)
J. Almlöf and P.R. Taylor, Adv. Quant. Chem. 22, 301 (1991)
C.W. Bauschlicher and P.R. Taylor, Theor. Chim. Acta 86, 13 (1993)

VI. WMR atomic natural orbital (ANO) basis sets

P.-O. Widmark, P.A. Malmqvist, and B.O Roos, Theor, Chem. Acc. 77, 291 (1990); large sets for H-Ne
P.-O. Widmark, B.J. Persson, and B.O. Roos, Theor. Chem. Acc. 79, 419 (1991); large sets for Na-Ar
K. Pierloot, B. Dumez, P.-O. Widmark, and B.O. Roos, 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, Theor. Chim. Acta 77, 291 (1990); H-He
B.O. Roos, V. Veryazov, and P.O. Widmark, 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, 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, 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, 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, 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, Collec. Czech. Chem. Commun. 53, 1995 (1988)
A.J. Sadlej and M. Urban, J. Mol. Struct. (THEOCHEM) 234, 147 (1991); alkali and earth-alkali atoms
A.J. Sadlej, Theor. Chim. Acta 79, 123 (1992); second-row elements Si to Cl
A.J. Sadlej, Theor. Chim. Acta 81, 45 (1992); third-row elements Ge to Br
A.J. Sadlej, 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, J. Chem. Phys. 129, 064111 (2008)

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