Evidence that there is a future for semiempirical molecular orbital calculations

Journal of Molecular Structure: THEOCHEM

Volumn 401, Issue 3, 1997, Pages 219-225

  Boyd, Donald B ^a  

^a INDIANA UNIVERSITY   (United States)

Author keywords

AMPAC; CJACS database; GAMESS; GAUSSIAN program; MOPAC; Semiempirical molecular orbital calculations

Indexed keywords

EID: 0001695556     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(97)00023-7     Document Type: Article

References (18)

1. D.B. Boyd, in K.B. Lipkowitz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, vol. 6, VCH, New York, 1995, pp. 317-354. Information about this and other chapters of Reviews in Computational Chemistry can be found on the World Wide Web at http://chem.iupui.edu/.
2. K.B. Lipkowitz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, vol. 8, VCH, New York, 1996, pp. v-ix.
3. J.J.P. Stewart, in K.B. Lipkowitz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, vol. 1, VCH, New York, 1990, pp. 45-81; J.J.P. Stewart, QCPE Program No. 455.
4. J.J.P. Stewart, in K.B. Lipkowitz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, vol. 1, VCH, New York, 1990, pp. 45-81; J.J.P. Stewart, QCPE Program No. 455.
5. C.J. Cramer, D.G. Truhlar, in K.B. Lipkowitz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, vol. 6, VCH, New York, 1995, pp. 1-72; C.J. Cramer, D.G. Truhlar, QCPE Program No. 606.
6. C.J. Cramer, D.G. Truhlar, in K.B. Lipkowitz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, vol. 6, VCH, New York, 1995, pp. 1-72; C.J. Cramer, D.G. Truhlar, QCPE Program No. 606.
7. QCPE (Quantum Chemistry Program Exchange), Indiana University, Bloomington, IN; e-mail qcpe@ucs.indiana.edu.
8. For a compendium of chemistry software and its sources, see D.B. Boyd, in K.B. Lipkowitz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, vol. 7, VCH, New York, 1995, pp. 303-380.
9. M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S. Sun, T.L. Windus, M. Dupuis, J.A. Montgomery, Jr., J. Comput. Chem. 14 (1993) 1347.
10. W.J. Hehre, L. Radom, P.v.R. Schleyer, J.A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986.
11. M.J. Frisch, G.W. Trucks, M. Head-Gordon, P.M.W. Gill, M.W. Wong, J.B. Foresman, B.G. Johnson, H.B. Schlegel, M.A. Robb, E.S. Replogle, R. Gomperts, J.L. Andres. K. Raghavachari, J.S. Binkley, C. Gonzalez, R.L. Martin, D.J. Fox, D.J. DeFrees, J. Baker, J.J.P. Stewart, J.A. Pople, GAUSSIAN 92, Gaussian, Pittsburgh, PA, 1992. Earlier versions, which were also included in the survery, generally came out in even numbered years.
12. J. Gao, in K.B. Lipkowitz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, vol. 7, VCH, New York, 1995, pp. 119-185.
13. D. B. Boyd, in K.B. Lipkowitz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, vol. 1, VCH, New York, 1990, pp. 321-354.
14. L.J. Bartolotti, J. Flurchick, in K.B. Lipkowitz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, vol. 7, VCH, New York, 1996, pp. 187-216.
15. L.M. Balbes, S.W. Mascarella, D.B. Boyd, in K.B. Lipkowitz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, vol. 5, VCH, New York, 1994, pp. 337-379.
16. D.B. Boyd, in A. Kent, J.G. Williams (Eds.), Encyclopedia of Computer Science and Technology, vol. 33 (Suppl. 18), Marcel Dekker, New York, 1995, pp. 41-71.
17. E.J. Martin, D.C. Spellmeyer, R.E. Critchlow Jr., J.M. Blaney, in K.B. Lipkowitz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, vol. 10, VCH, New York, 1997, pp. 75-100.
18. R.L. DeKock, J.D. Madura, F. Rioux, J. Casanova, in K.B. Lipkowitz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, vol. 4, VCH, New York, 1993, pp. 149-228.