Self-Consistent Molecular-Orbital Methods. 22. Small Split-Valence Basis Sets for Second-Row Elements

Journal of the American Chemical Society

Volumn 104, Issue 10, 1982, Pages 2797-2803

  Gordon, Mark S ^a   Binkley, J Stephen ^b   Pople, John A ^b   Pietro, William J ^c   Hehre, Warren J ^c  

^a NORTH DAKOTA STATE UNIVERSITY   (United States)

^b CARNEGIE MELLON UNIVERSITY   (United States)

^c UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33845555195     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja00374a017     Document Type: Article

References (16)

1. J. S. Binkley, J. A. Pople, and W. J. Hehre, J. Am. Chem. Soc., 102, 939 (1980).
2. R. Ditchfield, W. J. Hehre, and J. A. Pople, J. Chem. Phys., 54, 724 (1971)
3. W. J. Hehre and J. A. Pople, J. Chem. Phys., 56, 4233 (1972)
4. W. J. Hehre and W. A. Lathan, J. Chem. Phys., 56, 5255 (1972)
5. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys., 62, 2921 (1975)
6. J. S. Binkley and J. A. Pople, J. Chem. Phys., 66, 879 (1977).
7. W. J. Hehre, R. F. Stewart, and J. A. Pople, J. Chem. Phys., 51, 2657 (1969)
8. W. J. Hehre, R. Ditchfield, R. F. Stewart, and J. A. Pople, J. Chem. Phys., 52, 2769 (1970).
9. J. A. Pople and R. K. Nesbet, J. Chem. Phys., 22, 571 (1954).
10. D. J. DeFrees, B. A. Levi, S. K. Pollack, E. S. Blurock, R. F. Hout, Jr., W. J. Pietro, M. M. Francl, and W. J. Hehre, to be submitted to Quantum Chemistry Program Exchange, Indiana University, Bloomington, Indiana.
11. J. B. Collins, P. V. R. Schleyer, J. S. Binkley, and J. S. Pople, J. Chem. Phys., 64, 5142 (1976).
12. A systematic series of investigations on the effect of diffuse d-type functions on the equilibrium geometries of molecules comprising second-row atoms has been carried out by Boggs and co-workers. Split-valence basis sets of similar size to the 3-21G representations presented here have been employed. H. Oberhammer and J. E. Boggs, J. Mol. Struct., 55, 283 (1979)
13. H. Oberhammer and J. E. Boggs, J. Mol. Struct., 56, 107, (1979)
14. H. Oberhammer and J. E. Boggs, J. Mol. Struct., 57, 175 (1979)
15. P. N. Skancke, G. Fogarasi, and J. E. Boggs, J. Mol. Struct., 62, 259 (1980).
16. W. J. Pietro, M. M. Francl, W. J. Hehre, D. J. DeFrees, J. A. Pople, and J. S. Binkley, J. Am. Chem. Soc., in press.