Scaled opposite-spin second order moller-plesset correlation energy: An economical electronic structure method

Journal of Chemical Physics

Volumn 121, Issue 20, 2004, Pages 9793-9802

  Jung, Yousung ^a   Lochan, Rohini C ^a   Dutoi, Anthony D ^a   Head Gordon, Martin ^a  

^a NONE

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIZATION ENERGY; ELECTRON CORRELATION ENERGY; MOLECULAR SIZE;

ACTIVATION ENERGY; ALGORITHMS; ATOMIZATION; HYDROGEN BONDS; LAPLACE TRANSFORMS; MOLECULAR DYNAMICS; MONOMERS; PROBABILITY DENSITY FUNCTION; REACTION KINETICS; STATISTICS;

ELECTRONIC STRUCTURE;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; ELECTRON; THEORETICAL MODEL;

ALGORITHMS; ELECTRONS; MODELS, THEORETICAL; MOLECULAR STRUCTURE;

EID: 10844228090     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1809602     Document Type: Article

References (42)

1. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
2. W. Kohn, A. D. Becke, and R. G. Parr, J. Phys. Chem. 100, 12974 (1996).
3. S. Kristyan and P. Pulay, Chem. Phys. Lett. 229, 175 (1994).
4. Y. Jung and M. Head-Gordon, Phys. Chem. Chem. Phys. 6, 2008 (2004).
5. A. Hesselmann and G. Jansen, Chem, Phys. Lett. 367, 778 (2003).
6. A. J. Misquitta, B. Jeziorski, and K. Szalewicz, Phys. Rev. Lett. 91, (2003).
7. H. Rydberg, B. I. Lundqvist, D. C. Langreth, and M. Dion, Phys. Rev. B 62, 6997 (2000).
8. H. Rydberg, M. Dion, N. Jacobson, E. Schroder, P. Hyldgaard, S. I. Simak, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 91, 126402 (2003).
9. Q. Wu and W. T. Yang, J. Chem. Phys. 116, 515 (2002).
10. X. Xu and W. A. Goddard, Proc. Natl. Acad. Sci. U.S.A. 101, 2673 (2004).
11. B. J. Lynch, P. L. Fast, M. Harris, and D. G. Truhlar, J. Phys. Chem. A 104, 4811 (2000).
12. B. G. Johnson, C. A. Gonzales, P. M. W. Gill, and J. A. Pople, Chem. Phys. Lett. 221, 100 (1994).
13. J. A. Pople, J. S. Binkley, and R. Seeger, Int. J. Quantum Chem. S10, 1 (1976).
14. T. Van Mourik, A. K. Wilson, and T. H. Dunning, Mol. Phys. 96, 529 (1999).
15. S. S. Xantheas and E. Apra, J. Chem. Phys. 120, 823 (2004).
16. T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys. 106, 9639 (1997).
17. E. F. C. Byrd, C. D. Sherrill, and M. Head-Gordon, J. Phys. Chem. A 105, 9736 (2001).
18. T. Helgaker, J. Gauss, P. Jorgensen, and J. Olsen, J. Chem. Phys. 106, 6430 (1997).
19. M. Feyereisen, G. Fitzgerald, and A. Komornicki, Chem. Phys. Lett. 208, 359 (1993).
20. F. Weigend, M. Haser, H. Patzelt, and R. Ahlrichs, Chem. Phys. Lett. 294, 143 (1998).
21. R. A. Friesner, R. B. Murphy, M. D. Beachy, M. N. Ringnalda, W. T. Pollard, B. D. Dunietz, and Y. X. Cao, J. Phys. Chem. A103, 1913 (1999).
22. P. Pulay, S. Saebo, and K. Wolinski, Chem. Phys. Lett. 344, 543 (2001).
23. P. Y. Ayala and G. E. Scuseria, J. Chem. Phys. 110, 3660 (1999).
24. P. Y. Ayala, K. N. Kudin, and G. E. Scuseria, J. Chem. Phys. 115, 9698 (2001).
25. S. Saebo and P. Pulay, Ann. Rev. Phys. Chem. 44, 213 (1993).
26. M. Schutz, G. Hetzer, and H. J. Werner, J. Chem. Phys. 111, 5691 (1999).
27. M. S. Lee, P. E. Maslen, and M. Head-Gordon, J. Chem. Phys. 112, 3592 (2000).
28. H. J. Werner, F. R. Manby, and P. J. Knowles, J. Chem. Phys. 118, 8149 (2003).
29. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
30. W. Klopper, Mol. Phys. 99, 481 (2001).
31. S. Grimme, J. Chem. Phys. 118, 9095 (2003).
32. M. S. Gordon and D. G. Truhlar, J. Am. Chem. Soc. 108, 5412 (1986).
33. P. L. Fast, J. Corchado, M. L. Sanchez, and D. G. Truhlar, J. Phys. Chem. A 103, 3139 (1999).
34. B. J. Lynch and D. G. Truhlar, J. Phys. Chem. A 107, 3898 (2003).
35. M. Piacenza and S. Grimme, J. Comput. Chem. 25, 83 (2004).
36. S. Grimme, J. Comput. Chem. 24, 1529 (2003).
37. F. Weigend and M. Haser, Theor. Chem. Acc. 97, 331 (1997).
38. R. A. Kendall and H. A. Fruchtl, Theor. Chem. Acc. 97, 158 (1997).
39. F. Weigend, A. Kohn, and C. Hattig, J. Chem. Phys. 116, 3175 (2002).
40. J. Almlof, Chem. Phys. Lett. 181, 319 (1991).
41. M. Head-Gordon, Mol. Phys. 96, 673 (1999).
42. J. Kong, C. A. White, A. I. Krylov et al., J. Comput. Chem. 21, 1532 (2000).