Linear scaling algorithm for the coordinate transformation problem of molecular geometry optimization

Journal of Chemical Physics

Volumn 113, Issue 14, 2000, Pages 5598-5603

  Németh, Károly ^a,b   Coulaud, Olivier ^c   Monard, Gérald ^a   Ángyán, János G ^a  

^a NANCY UNIVERSITÉ   (France)

^b Centre Charles Hermite   (France)

^c INRIA   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; MATHEMATICAL TRANSFORMATIONS; MATRIX ALGEBRA; MOLECULAR STRUCTURE; NANOTUBES; OPTIMIZATION; PROGRAM PROCESSORS;

COORDINATE TRANSFORMATION PROBLEM; MOLECULAR GEOMETRY;

GEOMETRY;

EID: 0034299340     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1290611     Document Type: Article

References (19)

1. P. Pulay, G. Fogarasi, F. Pang, and J. E. Boggs, J. Am. Chem. Soc. 101, 2550 (1979).
2. G. Fogarasi, X. Zhou, P. W. Taylor, and P. Pulay, J. Am. Chem. Soc. 114, 8191 (1992).
3. P. Pulay and G. Fogarasi, J. Chem. Phys. 96, 2856 (1992).
4. J. Baker, A. Kessi, and B. Delley, J. Chem. Phys. 105, 192 (1996).
5. S. Goedecker, Rev. Mod. Phys. 71, 1085 (1999).
6. G. E. Scuseria, J. Phys. Chem. 103, 4782 (1999).
7. O. Farkas and H. B. Schlegel, J. Chem. Phys. 109, 7100 (1998).
8. B. Paizs, G. Fogarasi, and P. Pulay, J. Chem. Phys. 109, 6571 (1998).
9. J. Baker, D. Kinghorn, and P. Pulay, J. Chem. Phys. 110, 4986 (1999).
10. M. Eliashevich Compt. Rend. Acad. Sci. U.S.S.R. 28, 605 (1940).
11. E. B. Wilson, Jr., J. Chem. Phys. 9, 76 (1941).
12. Å. Björck, Numerical Methods for Least Squares Problems, 1st ed. (North-Holland, Amsterdam, 1996).
13. S. Pissanetsky, Sparse Matrix Technology (Academic, London, 1984).
14. GAUSSIAN 98, Revision A.7. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, Jr., J. A. Montgomery, R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacomhe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, GAUSSIAN, Inc. Pittsburgh, PA, 1998.
15. A. George and J. Liu, Computer Solution of Large Sparse Positive Definite Systems (Prentice Hall, Englewood Cliffs, NJ, 1981).
16. A. D. Daniels, J. M. Millam, and G. E., Scuseria, J. Chem. Phys. 107, 425 (1997).
17. A. D. Daniels and G. E. Scuseria, J. Chem. Phys. 110, 1321 (1999).
18. S. L. Mayo, B. D. Olafson, and W. A. Goddard, J. Phys. Chem. 94, 8897 (1990).
19. O. Farkas and H. B. Schlegel, J. Chem. Phys. 111, 10806 (1999).