GAMESS Basis Sets

GAMESS basis sets are specified by adding the $BASIS group to the input file. Within this group, use the keyword GBASIS= followed by the basis set designation from Column 1 of the Table. The numbers of Gaussians to be used are specified with the NGAUSS= keyword. Finally, polarization and diffuse functions are specified with NXFUNC= (X = p, d, f) and DIFFX= (X = S, SP) keywords, respectively.

If polarization functions are to be added to basis sets other than STO, N21, and N31, one must add the keyword:

POLAR= POPN311 for GBASIS=N311, MC

DUNNING for GBASIS= DH, DZV

HUZINAGA for GBASIS=MINI, MIDI

HONDO7 for GBASIS=TZV

Basis Set Description Reference Applies to Polarization Functions Diffuse Functions
MINI Huzinaga 3-Gaussian minimal basis set 1 H - Rn & &
MIDI Huzinaga 21 split valence basis set 1 H - Xe & &
STO Pople's minimal basis set; set NGAUSS=2,3,4,5,6 2 - 6 H - Xe NDFUNC=2,3 &
N21 N-21G split basis; set NGAUSS=3, 6 7 - 11 H - Xe, H - Ar NDFUNC=2,3; NPFUNC =2,3 DIFFSP=.TRUE.
N31 N-31 split basis; set NGAUSS=4, 5, 6 12 - 19 NGAUSS=4: H-Ne, P-Cl; NGAUSS=5: H-F; NGAUSS=6: H - Ar NDFUNC=2,3; NPFUNC =2,3 DIFFSP=.TRUE.
N311 NGAUSS=6 gives 6-311G for 1st row; McLean-Chandler for 2nd row 20 H - Br NDFUNC=2,3; NPFUNC =2,3; NFFUNC=1 DIFFSP=.TRUE. DIFFS=.TRUE.
DZV Valence double zeta; = DH for H-Ne, Al-Cl; = BC for Ga-Kr 21 H - Cl; Ga - Kr NDFUNC=2,3; NPFUNC =2,3; NFFUNC=1 DIFFSP=.TRUE. DIFFS=.TRUE.
DH Dunning/Hay double zeta 21 H - Ne, Al - Cl NDFUNC=2,3; NPFUNC =2,3; NFFUNC=1 DIFFSP=.TRUE. DIFFS=.TRUE.
BC Binning/Curtiss double zeta 22 Ga - Kr
&
&
TZV Valence triple zeta; = MC for Na-Ar 23 - 26 H - Zn & &
MC McLean/Chandler triple split; implies 6-311G for H-Ne 24 Na - Ar & &
SBK Stevens/Basch/Krauss ECP minimal basis 27 - 29 H - Rn & &
HW Hay/Wadt valence basis; implies 3-21G for H-Ne 30 - 32 H - Xe & &
CEP-121G Stevens/Basch/Krauss ECP triple split valence 24 H - Cl (3df, 3pd) ++
LanL2MB STO-3G 1st row; Los Alamos ECP + MBS on Na - Bi 25 - 27 H - Ba, La - Bi & &
LanL2DZ D95 1st row, Los Alamos ECP + DZ on Na - Bi 25 - 27 H - Ba, La - Bi (no He) & &
cc-pV*Z * = D, T, Q, or 5; Dunning's correlation consistent basis sets 28 - 30 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 GAMESS in the input file.

References

1. Huzinaga, S.; Andzelm, J.; Klobukowsi, M.; Radzio-Andzelm, E.; Sakai, Y.; Tatewaki, H. "Gaussian Basis Sets for Molecular Calculations", Elsevier, Amsterdam, 1984.

2. Hehre, W. J.; Stewart, R. F.; Pople, J. A. J. Chem. Phys., 1969, 51, 2657.

3. Gordon, M. S.; Bjorke, M. D.; Marsh, F. J.; Korth, M. S. J. Am. Chem. Soc., 1978, 100, 2678; the scale factors for Na - Cl are taken from this paper, rather than the official Pople values of Ref. 2.

4. Pietro, W. J.; Levi, B. A.; Hehre, W. J.; Stewart, R. F. Inorg. Chem., 1980, 19, 2225-2229.

5. Pietro, W. J.; Blurock, E. S.; Hout Jr., R. F.; Hehre, W. J.; DeFrees, D. J.; Stewart, R. F. Inorg. Chem., 1980, 19, 3650-3654.

6. Pietro, W. J.; Hehre, W. J. J. Comput. Chem., 1983, 4, 241-251.

7. 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, 939-947.

8. 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, 2797-2803.

9. Dobbs, K. D.; Hehre, W. J. J. Comput. Chem., 1986, 7, 359.

10. Dobbs, K. D.; Hehre, W. J. J. Comput. Chem., 1987, 8, 861.

11. Dobbs, K. D.; Hehre, W. J. J. Comput. Chem., 1987, 8, 880.

12. Ditchfield, R.; Hehre, W. J.; Pople, J. A. J. Chem. Phys., 1971, 54, 724-728.

13. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys., 1972, 56, 2257.

14. Hehre, W. J.; Pople, J. A. J. Chem. Phys., 1972, 56, 4233-4234.

15. Hehre, W. J.; Lathan, W. A. J. Chem. Phys., 1972, 56, 5255-5257.

16. Dill, J. D.; Pople, J. A. J. Chem. Phys., 1975, 62, 2921-2923.

17. Binkley, J. S.; Pople, J. A. J. Chem. Phys., 1977, 66, 879-880.

18. Gordon, M. S. Chem. Phys. Lett., 1980, 76, 163-168; the 6-31G basis for Si used in GAMESS comes from this paper rather than from Ref. 19.

19. Francl, M. M.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S. ; Gordon, M. S.; Defrees, D. J.; Pople, J. A.; J. Chem. Phys.., 1982, 77, 3654-3665.

20. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys., 1980, 72, 650-654.

21. Dunning Jr., T. H.; Hay, P. J., in Methods of Electronic Structure Theory, Ed. Schaefer III, H. F., Plenum, New York, 1977; pp. 1-28.

22. Binning Jr., R. C.; Curtiss, L. A. J. Comput. Chem., 1990, 11, 1206-1216.

23. Dunning, T. H. J. Chem. Phys., 1971, 55, 716-723.

24. McLean, A. D.; Chandler, G. S. J. Chem. Phys., 1980, 72, 5639-5648.

25. Wachters, A. J. H. J. Chem. Phys., 1970, 52, 1033-1036.

26. Rappe, A. K.; Smedley, T.; Goddard III, W. A. J. Phys. Chem., 1981, 85, 2607-2611.

27. Stevens, W.; Basch, H.; Krauss, J. J. Chem. Phys., 1984, 81, 6026-6033.

28. Stevens, W. H.; Basch, H.; Krauss, M.; Jasien, P. Can. J. Chem., 1992, 70, 612-630.

29. Cundari, T. R.; Stevens, W. J. J. Chem. Phys., 1993, 98, 5555-5565.

30. Hay, P. J.; Wadt, W. R. J. Chem. Phys., 1985, 82, 270-283.

31. Wadt, W. R.; Hay, P. J. J. Chem. Phys., 1985, 82, 284-298.

32. Hay, P. J.; Wadt, W. R. J. Chem. Phys., 1985, 82, 299-310.


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