Multi-reference Moller-Plesset theory: Computational strategies for large molecules

Physical Chemistry Chemical Physics

Volumn 2, Issue 10, 2000, Pages 2075-2081

  Grimme, Stefan ^a   Waletzke, Mirko ^b  

^a UNIVERSITY OF MÜNSTER   (Germany)

^b UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHM; ANALYTIC METHOD; ARTICLE; CALCULATION; CHEMICAL STRUCTURE; ELECTRON; ENERGY; MACROMOLECULE; STRUCTURE ANALYSIS; THEORY;

EID: 0034656437     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b000177p     Document Type: Article

References (35)

1. 1 I. Shavitt, in Modern Theoretical Chemistry, Vol. 3: Methods of Electronic Structure Theory, ed. H. F. Schaefer III, Plenum Press, New York, 1977, ch. 6, pp. 189-275.
2. 2 B. O. Roos, M. Fülscher, P.-A. Malmqvist, M. Merchan and L. Serrano-Andres, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, ed. S. R. Langhoff, Kluwer Academic Publishers, Dordrecht, 1995.
3. 3 B. O. Roos, K. Andersson, M. P. Fülscher, P. Malmquist, L. Serrano-Andres, K. Pierloot and M. Merchan, Adv. Chem. Phys., 1996, 63, 219.
4. 4 M. Merchan, L. Serrano-Andres, M. P. Fülscher and B. O. Roos, in Recent Advances in Multireference Methods, ed. K. Hirao, World Scientific Publishing, Singapore, 1999.
5. 5 S. Grimme and M. Waletzke, J. Chem. Phys., 1999, 111, 5645.
6. 6 C. Møller and M. S. Plesset, Phys. Rev., 1934, 46, 618.
7. 7 R. B. Murphy and R. P. Messmer, Chem. Phys. Lett., 1991, 183, 443.
8. 8 R. B. Murphy and R. P. Messmer, J. Chem. Phys., 1992, 97, 4170.
9. 9 K. Wolinski and P. Pulay, J. Chem. Phys., 1989, 90, 3647.
10. 10 K. Hirao, Chem. Phys. Lett., 1993, 201, 59.
11. 11 P. M. Kozlowski and E. R. Davidson, J. Chem. Phys., 1994, 100, 3672.
12. 12 K. Andersson and B. O. Ross, Int. J. Quantum Chem., 1993, 45, 591.
13. 13 K. Andersson, Theor. Chim. Acta, 1995, 91, 31.
14. 14 M. R. Hestenes and E. Stiefel, J. Res. Natl. Bur. Stand (U.S.), 1954, 49, 409.
15. 15 O. Vahtras, J. Almlöf and M. W. Feyereisen, Chem. Phys. Lett., 1993, 213, 514.
16. 16 F. Weigend and M. Häser, Theor. Chem. Acc., 1997, 97, 331.
17. 17 F. Weigend, M. Häser, H. Patzelt and R. Ahlrichs, RI-MP2 optimised auxilary basis sets available via anonymous ftp:// ftp.chemie.uni-karlsruhe.de/pub/cbasen; Chem. Phys. Lett., 1998, 294, 143.
18. 18 B. J. Mogensen and S. Rettrup, Int. J. Quantum Chem., 1992, 44, 1045.
19. 19 R. J. Buenker and S. D. Peyerimhoff, Theor. Chim. Acta, 1974, 35, 33.
20. 20 R. J. Buenker and S. D. Peyerimhoff, Theor. Chim. Acta, 1975, 39, 217.
21. 21 K. Andersson, P. Malmquist, B. O. Roos, A. J. Sadlej and K. Wolinski, J. Phys. Chem., 1990, 94, 5483.
22. 22 R. Ahlrichs, M. Bär, H.-P. Baron, R. Bauernschmitt, S. Böcker, M. Ehrig, K. Eichkorn, S. Elliott, F. Furche, F. Haase, M. Häser, H. Hörn, C. Huber, U. Huniar, M. Kattannek, C. Kölmel, M. Kollwitz, K. May, C. Ochsenfeld, H. Öhm, A. Schäfer, U. Schneider, O. Treutler, M. von Arnim, F. Weigend, P. Weis and H. Weiss, Turbomole ver. 5.1; Universität Karlsruhe, 1999.
23. 23 T. H. Dunning, J. Chem. Phys., 1989, 90, 1007.
24. 24 T. H. Dunning and P. J. Hay, in Modern Theoretical Chemistry Vol. 3: Methods of Electronic Structure Theory, ed. H. F. Schaefer III, Plenum Press, New York, 1977, ch. 1, pp. 1-27.
25. 25 S. Grimme, Chem. Phys. Lett., 1996, 259, 128.
26. 26 M. P. Fülscher, K. Andersson and B. O. Roos, J. Phys. Chem., 1992, 96, 9204.
27. 27 M. Rubio, M. Merchan, E. Orti and B. O. Roos, Chem. Phys., 1994, 179, 395.
28. 28 M. Merchan and B. O. Roos, Theor. Chim. Acta., 1995, 92, 227.
29. 29 P. Porowski, M. Fülscher, P.-A. Malmquist and B. O. Roos, Chem. Phys. Lett., 1995, 237, 195.
30. 30 Y. Kawashima, T. Hashimoto, H. Nakano and K. Hirao, Theor. Chem. Acc., 1999, 102, 49.
31. 31 H. Weiss, R. Ahlrichs and M. Häser, J. Chem. Phys., 1993, 99, 1262.
32. 32 A. Schäfer, H. Horn and R. Ahlrichs, J. Chem. Phys., 1992, 97, 2571.
33. 33 G. Herzberg, Electronic Spectra and Electronic Structure of Polyatomic Molecules, Van Nostrand Reinhold, New York, 1966.
34. 34 P. J. Bruna, S. D. Peyerimhoff, R. J. Buenker and P. Rosmus, Chem. Phys., 1974, 3, 35.
35. 35 S. Leach, M. Vervloet, A. Despres, E. Breheret, J. P. Hare, T. J. Dennis, H. W. Kroto, R. Taylor and D. R. M. Walton, Chem. Phys., 1992, 160, 451.