Faster gradients for semiempirical methods

Journal of Computational Chemistry

Volumn 20, Issue 6, 1999, Pages 629-635

  Bliznyuk, Andrey A ^a   Rendell, Alistair P ^a  

^a AUSTRALIAN NATIONAL UNIVERSITY   (Australia)

Author keywords

Gradients computation; MOPAC; Semiempirical methods

Indexed keywords

EID: 0011247960     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(19990430)20:6<629::AID-JCC9>3.0.CO;2-Z     Document Type: Article

References (18)

1. Reynolds, C. H. J Mol Struct (Theochem) 1997, 401, 267.
2. Boyd, D. B. J Mol Struct (Theochem) 1997, 401, 219.
3. Thiel, W. Adv Chem Phys 1996, 93, 703.
4. Stewart, J. J. P. Int J Quant Chem 1996, 58, 133.
5. Lee, T. S.; York, D. M.; Yang, W. J Chem Phys 1996, 105, 2744.
6. Dixon, S. L., Merz, K. M., Jr. J Chem Phys 1997, 107, 879.
7. Daniels, A. D.; Milliam, J. M.; Scuseria, G. E. J Chem Phys 1997, 107, 425.
8. Stewart, J. J. P. J Mol Struct (Theochem) 1997, 401, 195.
9. Dewar, M. J. S.; Thiel, W. J Am Chem Soc 1977, 99, 4899.
10. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J Am Chem Soc 1985, 107, 3902.
11. Stewart, J. J. P. J Comput Chem 1989, 10, 210.
12. Stewart, J. J. P. In: Lipkowitz, K. B.; Boyd, D. B., eds. Reviews in Computational Chemistry, Vol. 1; VCH: New York, 1990; p 45.
13. Molino, L.; Canadell, E. Theoret Chim Acta 1981, 60, 299.
14. Stewart, J. J. P. MOPAC93, release 2, 1995.
15. Thiel, W. MNDO94, v 4.1, 1994.
16. AMPAC 5.0., Semichem: Shawnee, KS, 1994.
17. Patchkovskii, S. S. Private communication.
18. Lipinski, J.; Leszczynski, J. Int J Quantum Chem 1982, 22, 253.