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Communication: A new approach to dual-basis second-order Møller–Plesset calculations
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1. W. J. Hehre, L. Radom, P. v.R. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory (Wiley, New York, 1986).
2. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934)
3. S. Grimme, J. Chem. Phys. 124, 034108 (2006)
4. S. Saebo and P. Pulay, Annu. Rev. Phys. Chem. 44, 213 (1993)
5. M. Schutz, G. Hetzer, and H. J. Werner, J. Chem. Phys. 111, 5691 (1999)
6. P. Ayala and G. E. Scuseria, J. Chem. Phys. 110, 3660 (1999)
7. P. Ayala, K. Kudin, and G. E. Scuseria, J. Chem. Phys. 115, 9698 (2001)
8. B. Doser, D. Lambrecht, J. Kussmann, and C. Ochsenfeld, J. Chem. Phys. 130, 064107 (2009)
9. M. S. Lee, P. E. Maslen, and M. Head-Gordon, J. Chem. Phys. 112, 3592 (2000)
10. Y. Jung, R. C. Lochan, A. D. Dutoi, and M. Head-Gordon, J. Chem. Phys. 121, 9793 (2004)
11. F. Weigend, M. Häser, H. Patzelt, and R. Ahlrichs, Chem. Phys. Lett. 294, 143 (1998)
12. M. Feyereisen, G. Fitzgerald, and A. Komornicki, Chem. Phys. Lett. 208, 359 (1993)
13. R. A. Friesner, R. B. Murphy, M. D. Beachy, M. N. Ringnalda, W. T. Pollard, B. D. Dunietz, and Y. Cao, J. Phys. Chem. A 103, 1913 (1999)
14. R. Olivares-Amaya, M. A. Watson, R. G. Edgar, L. Vogt, Y. Shao, andA. Aspuru-Guzik, J. Chem. Theory Comput. 6, 135 (2010)
15. M. A. Watson, R. Olivares-Amaya, R. G. Edgar, and A. Aspuru-Guzik, Comput. Sci. Eng. 12(4), 40 (2010)
16. J. Deng, A. T. B. Gilbert, and P. M. W. Gill, J. Chem. Phys. 130, 231101 (2009)
17. J. Deng, A. T. B. Gilbert, and P. M. W. Gill, J. Chem. Phys. 133, 044116 (2010)
18. J. Deng, A. T. B. Gilbert, and P. M. W. Gill, Phys. Chem. Chem. Phys. 12, 10759 (2010)
19. R. Jurgens-Lutovsky and J. Almlöf, Chem. Phys. Lett. 178, 451 (1991)
20. K. Wolinski and P. Pulay, J. Chem. Phys. 118, 9497 (2003)
21. R. P. Steele, R. A. DiStasio Jr., Y. Shao, J. Kong, and M. Head-Gordon, J. Chem. Phys. 125, 074108 (2006)
22. G. G. Hall, Proc. R. Soc. London, Ser. A 205, 541 (1951)
23. C. C.J. Roothaan, Rev. Mod. Phys. 23, 69 (1951)
24. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry (McGraw-Hill, New York, 1989)
25. A. T. B. Gilbert, N. A. Besley, and P. M. W. Gill, J. Phys. Chem. A 112, 13164 (2008)
26. J. A. Pople, M. Head-Gordon, D. J. Fox, K. Raghavachari, and L. A. Curtiss, J. Chem. Phys. 90, 5622 (1989)
27.See supplementary material at for raw MP2[x] energies. [Supplementary Material]
28. M. S. Marshall, J. S. Sears, L. A. Burns, J.-L. Bredas, and C. D. Sherrill, J. Chem. Theory Comput. 6, 3681 (2010)
29.We chose this primary basis because the DB-RI-MP2 method stipulates that the primary basis be a subset of the secondary basis. There is no such restriction in the MP2[x] approximations.
30. Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko, S. V. Levchenko, D. P. O’Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J.O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. V. Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F.C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C. P. Hsu, G. Kedziora, R. Z. Khalliulin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Z. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, and M. Head-Gordon, Phys. Chem. Chem. Phys. 8, 3172 (2006).

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We describe a hierarchy of approximations (MP2[x]) that allow one to estimate second-order Møller–Plesset (MP2) energies in a large basis set from small-basis calculations. The most cost-effective approximation, MP2[K], is significantly cheaper than full MP2 but numerical tests on small atoms and molecules indicate that it is nonetheless accurate. We conclude that MP2[K] is an attractive level of theory for large systems.


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Scitation: Communication: A new approach to dual-basis second-order Møller–Plesset calculations