| Basis Set | Description | Reference | Applies to | Polarization Functions | Diffuse Functions |
|---|---|---|---|---|---|
| 6-311G for 1st row; McLean- Chandler for 2nd row | |||||
| Dunning/Huzinaga full double zeta | |||||
| Dunning/Huzinaga valence double zeta | |||||
| D95V on 1st row, Goddard/ Smedley on 2nd row | |||||
| Stevens/Basch/Krauss ECP minimal basis | |||||
| Stevens/Basch/Krauss ECP split valence | |||||
| Stevens/Basch/Krauss ECP triple split valence | |||||
| STO-3G 1st row; Los Alamos ECP + MBS on Na - Bi | |||||
| D95 1st row, Los Alamos ECP + DZ on Na - Bi | H - Ba, La - Bi (no He) | ||||
| * = D, T, Q, or 5; Dunning's correlation consistent basis sets | H, He, B - Ne, Al - Ar | Incl. by definition | Add AUG- prefix |
A wide variety of other basis sets is available from Pacific Northwest Laboratory of the Department of Energy. These can be downloaded and read into Gaussian in the input file.
References
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2. Collins, J. B.; Schleyer, P. v. R.; Binkley, J. S.; Pople, J. A. "Self-Consistent Molecular Orbital Methods. 17. Geometries and binding Energies of Second-row Molecules. A Comparison of Three Basis Sets", J. Chem. Phys., 1976, 64, 5142.
3. Binkley, J. S.; Pople, J. A.; Hehre, W. J. "Self-Consistent Molecular Orbital Methods. 21. Small Split-Valence Basis Sets for First-row Elements", J. Am. Chem. Soc., 1980, 102, 939.
4. Gordon, M. S.; Binkley, J. S.; Pople, J. A.; Pietro, W. J.; Hehre, W. J. "Self-Consistent Molecular Orbital Methods. 22. Small Split-Valence Basis Sets for Second-Row elements", J. Am. Chem. Soc., 1982, 104, 2797.
5. Pietro, W. J.; Francl, M. M.; Hehre, W. J.; Defrees, D. J.; Pople, J. A.; Binkley, J. S. J. Am. Chem. Soc., 1982, 104, 5039.
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17. Hay, P. J. J. Chem. Phys., 1977, 66, 4377.
18. Raghavachari, K.; Trucks, G. W. "Highly Correlated Systems. Excitation Energies of First Row Transition Metals, Sc-Cu", J. Chem. Phys., 1989, 91, 1062.
19. Binning Jr., R. C.; Curtiss, L. A. J. Comput. Chem., 1990, 11, 1206.
20. Curtiss, L. A.; McGrath, M. P.; Blaudeau, J.-P.; Binning Jr., R. C.; Radom, L., to be published.
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22. Dunning Jr., T. H.; Hay, P. J., in Modern Theoretical Chemistry, Ed. Schaefer III, H. F., Plenum, New York, 1976; pp. 1-28.
23. Rappe, A. K.; Smedley, T.; Goddard III, W. A. "The Shape and Hamiltonian Consistent (SHC) Effective Potentials", J. Phys. Chem., 1981, 85, 1662-1667.
24. Stevens, W.; Basch, H.; Krauss, J. J. Chem. Phys., 1984, 81, 6026.
25. Hay, P. J.; Wadt, W. R. J. Chem. Phys., 1985, 82, 270.
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