Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements

Journal of the American Chemical Society

Volumn 102, Issue 3, 1980, Pages 939-947

  Binkley, J Stephen ^a   Pople, John A ^a   Hehre, Warren J ^b  

^a CARNEGIE MELLON UNIVERSITY   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 2442617487     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja00523a008     Document Type: Article

References (29)

1. Carnegie-Mellon University
2. University of California.
3. See: J. A. Pople and W. J. iHehre, J. Comput. Rhys., 27, 161 (1978)
4. R. Ditchfield, W. J. Hehre, and J. A. Pople, J. Chem. Phys., 54, 724 (1971)
5. W. J. Hehre and J. A. Pople, J. Chem. Phys., 56, 4233 (1972).
6. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem, Phys., 56, 2257 (1972)
7. J. D. Dill and J. A. Pople, Phys., 62, 2921 (1975)
8. J. S. Binikiey and J. A. Pople, Phys., 66, 879 (1977).
9. See, for example
10. D. Poppinger, Chem. Phys., 12, 131 (1976)
11. P. Pulay, G. Fogarasi, F. Pang, and J. E. Boggs, J. Am. Chem. Soc., 101, 2550 (1979).
12. J. A. Pople and R. K. Nesbet, J. Chem. Phys., 22, 571 (1954).
13. F. B. van Duijneveldt, “Gaussian Basis Sets for the Atoms H-Ne for Use in Molecular Calculations”, IBM Publication RJ 945 (No. 16437).
14. All molecular calculations have been carried out using the GAUSSIAN 77/UCI program8 on a Harris Corp. Slash 6 digital computer and the GAUSSIAN 78/CMU program8 on a Digital Equipment Corp. Vax 11/780 digital computer.
15. D. J. DeFrees, B. A. Levi, S. K. Pollack, E. S. Blurock, and W. J. Hehre, to be submitted to Quantum Chemistry Program Exchange, Indiana University, Bloomington, Ind.
16. J. S. Binkley, R. A. Whiteside, R. Krishnan, H. B. Schlegel, R. Seeger, D. J. DeFrees, and J. A. Pople, to be submitted to Quantum Chemistry Program Exchange, Indiana University, Bloomington, Ind.
17. W. A. Lathan, W. J. Hehre, L. A. Curtiss, and J. A. Pople, J. Am. Chem. Soc., 93, 6377 (1971).
18. W. J. Hehre, R. F. Stewart, and J. A. Pople, J. Chem. Phys., 51, 2657 (1969).
19. See: (a) W. A. Lathan, L. A. Curtiss, W. J. iHehre, J. B. Lisle, and J. A. Pople, Prog. Phys. Org. Chem., 11, 175 (1974)
20. J. A. Popie in “Modern Theoretical Chemistry”, Vol. 4, H. F. Schaefer, Ed., Plenum Press, New Yori., 1977, p 1.
21. ST0-3G and 4-31G force constants for water and ammonia required for the calculation of vibrational frequencies have been reported: H. B. Schlegel and S. Wolfe, J. Chem. Phys., 63, 3632 (1975).
22. The performance of the ST0-3G and 4-31G basis sets with regard to the calculation of hydrogenation energies has previously been discussed; W. J. Hehre, R. Ditchfield, L. Radon, and J. A. Pople, J. Am. Chem. Soc., 92, 4796 (1970).
23. A number of comparisons of relative isomer energies at the ST0-3G// ST0-3G and 4-31G//STO-3G levels have appeared in the literature: (a) L.
24. Radom, W. J. Hehre, and J. A. Popie, J. Am. Chem. Soc., 93, 5339 (1971)
25. W. A. Lathan, L. Radom, P. C. Hariharan, W. J. Hehre, and J. A. Pople, Fortschr. Chem. Forsch., 40, 1 (1973).
26. We propose a nomenclature A//B to Indicate calculations which have been performed at level A using a geometry which is optimum for level B. Thus 3-21G//STO-3G Indicates a 3-21G level calculation using an optimum ST0-3G geometry.
27. Limited assessment of the ST0-3G and 4-31G basis sets with regard to the calculation of dipole moments has previously been published; ref 2a and 15a and (a) W. J. Hehre and J. A. Pople, J. Am. Chem. Soc., 92, 2191 (1970)
28. J. Am. Chem. Soc., 97, 6941 (1975).
29. J. S. Binkley, J. A. Pople, M. S. Gordon, and W. J. Hehre, unpublished results.