Performance of parallel TURBOMOLE for density functional calculations

Journal of Computational Chemistry

Volumn 19, Issue 15, 1998, Pages 1746-1757

  Von Arnim, Malte ^a   Ahlrichs, Reinhart ^a  

^a UNIVERSITY OF KARLSRUHE   (Germany)

Author keywords

Ab initio; Density functional; Message passing; Parallelization; Quantum chemistry

Indexed keywords

EID: 0001560421     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(19981130)19:15<1746::AID-JCC7>3.0.CO;2-N     Document Type: Article

References (34)

1. A. T. Wong and R. J. Harrison, J. Comput. Chem., 16, 1291 (1995).
2. T. R. Furlani and H. F. King, J. Comput. Chem., 16, 91 (1995).
3. T. R. Furlani and H. F. King, In Proceedings of Quantum Mechanical Simulation Methods for Studying Biological Systems, Les Houches, France, May 2-7, 1995.
4. R. J. Harrison, M. F. Guest, R. A. Kendall, D. E. Bernholdt, A. T. Wong, M. Stave, J. L. Anchell, A. C. Hess, R. J. Littlefield, G. L. Farm, J. L. Nieplocha, G. S. Thomas, D. Elwood, J. L. Tilson, R. L. Shepard, A. F. Wagner, I. T. Foster, E. Lusk, and R. Stevens, J. Comput. Chem., 17, 124 (1996).
5. I. T. Foster, J. L. Tilson, A. F. Wagner, R. L. Shepard, R. J. Harrison, R. A. Kendall, and R. J. Littlefield, J. Comput. Chem., 17, 109 (1996).
6. C. Fonseca Guerra, O. Visser, J. G. Snijders, G. te Velde, and E. J. Baerends, In Methods and Techniques in Computational Chemistry (Metecc-95), E. Clementi and G. Corongiu, Eds., Université L. Pasteur, Strasbourg, France, 1995.
7. Y. S. Li, M. C. Wrinn, J. M. Newsam, and M. P. Sears, J. Comput. Chem., 16, 226 (1995).
8. S. Brode, H. Horn, M. Ehrig, D. Moldrup, J. E. Rice, and R. Ahlrichs, J. Comput. Chem., 14, 1142 (1993).
9. R. Ahlrichs and M. v. Arnim, In Methods and Techniques in Computational Chemistry (Meteccc-95), Eds., E. Clementi and G. Corongiu, Eds., Université L. Pasteur, Strasbourg, France, 1995.
10. M. Häser and R. Ahlrichs, J. Comput. Chem., 10, 104 (1989).
11. F. Brakhagen and P. G. Lauwers, In Methods and Techniques in Computational Chemistry (Metecc-95), E. Clementi and G. Corongiu, Eds., Université L. Pasteur, Strasbourg, France, 1995.
12. O. Treutler and R. Ahlrichs, J. Chem. Phys., 102, 346 (1995).
13. A. D. Becke, Phys. Rev. B, 38, 3098 (1988).
14. J. P. Perdew, Phys. Rev. B, 33, 8822 (1986).
15. S. H. Vosko, L. Wilk, and M. Nussair, Can. J. Phys., 58, 1200 (1980).
16. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B, 37, 785 (1988).
17. A. D. Becke, J. Chem. Phys., 98, 5648 (1993).
18. C. A. White, B. G. Johnson, P. M. W. Gill, and M. Head-Gordon, Chem. Phys. Lett., 253, 268 (1996).
19. M. C. Strain, G. E. Scuseria, and M. J. Frisch, Science, 271, 51 (1996).
20. P. M. W. Gill and R. D. Adamson, Chem. Phys. Lett., 261, 105 (1996).
21. B. I. Dunlap and N. Rösch, J. Chim. Phys., 86, 671 (1989).
22. K. Eichkorn, O. Treutler, H. Öhm, M. Häser, and R. Ahlrichs, Chem. Phys. Lett., 240, 283 (1995).
23. K. Eichkorn, F. Weigend, O. Treutler, and R. Ahlrichs, Theor. Chem. Acc., 97, 119 (1997).
24. J. M. Millam and G. E. Scuseria, J. Chem. Phys., 106, 5569 (1997).
25. R. Baer and M. Head-Gordon, Phys. Rev. Lett., 79, 3962 (1997).
26. J. Breidung and W. Thiel, Chem. Phys. Lett., 153, 76 (1988).
27. A. D. Becke, J. Chem. Phys., 88, 2547 (1988).
28. R. Ahlrichs, unpublished results.
29. A. Schäfer, H. Horn, and R. Ahlrichs, J. Chem. Phys., 97, 2571 (1992).
30. K. Eichkorn and R. Ahlrichs, Chem. Phys. Lett., 288, 235 (1998).
31. S. Behrens, M. Bettenhausen, A. C. Deveson, A. Eichhöfer, D. Fenske, A. Lohde, and U. Woggon, Angew. Chem., 108, 2360 (1996).
32. D. Andrae, U. Häussermann, M. Dolg, H. Stoll, and H. Preuss, Theor. Chim. Acta, 77, 123 (1990).
33. All basis sets mentioned in this article are contained in the TURBOMOLE basis set catalogue that is available via ftp, internet address tchibm16.chemie.uni-karhsruhe.de (129.13.106.9), user name "anonymous," directory/pub/ri-j.
34. K. Eichkorn, U. Schneider, and R. Ahlrichs, J. Chem. Phys., 102, 7557 (1995).