The analytical gradient of dual-basis resolution-of-the-identity second-order Møller-Plesset perturbation theory

Molecular Physics

Volumn 105, Issue 19-22, 2007, Pages 2731-2742

  Distasio Jr , Robert A ^a   Steele, Ryan P ^a   Head Gordon, Martin ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

Dual basis approximation; MP2 analytical gradient; RI MP2 theory; Second order M ller Plesset perturbation theory; Z Vector

Indexed keywords

APPROXIMATION THEORY; COMPUTATIONAL GEOMETRY; COMPUTATIONAL METHODS; COST EFFECTIVENESS; MOLECULAR ORBITALS; OPTIMIZATION; PERTURBATION TECHNIQUES;

COMPUTATIONAL SAVINGS; DUAL-BASIS APPROXIMATION; MP2 ANALYTICAL GRADIENTS; Z-VECTOR;

GRADIENT METHODS;

EID: 38849114436     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970701624687     Document Type: Article

References (92)

1. P. Pulay, Molec. Phys. 17, 197 (1969).
2. T. Helgaker, P. Jørgensen, and J. Olsen, Molecular Electronic Structure Theory (Wiley, Chichester, 2000).
3. F. Jensen, Introduction to Computational Chemistry (Wiley, Chichester, 1999).
4. I. Levine, Quantum Chemistry, 5th ed. (Prentice Hall, Upper Saddle River, 2000).
5. T. H. Dunning, J. Phys. Chem. A 104, 9062 (2000).
6. A. Krylov, Acc. Chem. Res. 39, 83 (2006).
7. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry: An Introduction to Advanced Electronic Structure Theory (Dover, New York, 1989).
8. P. Pulay, Adv. Chem. Phys. 69, 241 (1987).
9. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
10. M. Head-Gordon, J. A. Pople, and M. J. Frisch, Chem. Phys. Lett. 153, 503 (1988).
11. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
12. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
13. R. J. Bartlett, J. D. Watts, S. A. Kucharcki, and J. Noga, Chem. Phys. Lett. 165, 513 (1990).
14. T. Helgaker, T. A. Ruden, P. Jørgensen, J. Olsen, and W. Klopper, J. Phys. Org. Chem. 17, 913 (2004).
15. S. Coriani, D. Marchesan, J. Gauss, C. Hättig, T. Helgaker, and P. Jørgensen, J. Chem. Phys. 123, 184107 (2005).
16. R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
17. W. Kohn, A. D. Becke, and R. G. Parr, J. Phys. Chem. 100, 12974 (1996).
18. W. Koch and M. C. Holthausen, A Chemist's Guide to Density Functional Theory (Wiley-VCH, New York, 2000).
19. S. Kristyan and P. Pulay, Chem. Phys. Lett. 229, 175 (1994).
20. Y. Jung and M. Head-Gordon, Phys. Chem. Phys. 6, 2008 (2004).
21. R. A. DiStasio, R. P. Steele Jr., Y. M. Rhee, Y. Shao, and M. Head-Gordon, J. Comput. Chem. 28, 839 (2007).
22. B. G. Johnson, C. A. Gonzales, P. M. W. Gill, and J. A. Pople, Chem. Phys. Lett. 221, 100 (1994).
23. J. P. Perdew and A. Zunger, Phys. Rev. B: Condens. Matter 23, 5048 (1981).
24. B. J. Lynch, P. L. Fast, M. Harris, and D. G. Truhlar, J. phys. Chem. A 104, 4811 (2000).
25. J. A. Pople, J. S. Binkley, and R. Seeger, Int. J. Quant. Chem. Symp. 10, 1 (1976).
26. W. J. Hehre, L. Radom, P. V. R. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory (Wiley, New York, 1986).
27. E. F. C. Byrd, C. D. Sherrill, and M. Head-Gordon, J. Phys. Chem. A 105, 9736 (2001).
28. T. Helgaker, J. Gauss, P. Jørgensen, and J. Olsen, J. Chem. Phys. 106, 6430 (1997).
29. P. Hobza, H. L. Selzle, and. E. W. Schlag, J. Phys. Chem. 100, 18790 (1996).
30. P. Jurečka, J. Šponer, J. Černý, and P. Hobza, Phys. Chem. Phys. 8, 1985 (2006).
31. R. A. DiStasio Jr and M. Head-Gordon, Molec. Phys. 105, 1073 (2007).
32. G. Frenking, I. Antes, M. Böhme, S. Dapprich, A. W. Ehlers, V. Jonas, A. Neuhaus, M. Otto, R. Stegmann, A. Veldkamp, and S. F. Vyboishchikov, Reviews in Computational Chemistry (Wiley-VCH, New York, 1996), Vol. 8.
33. S. Grimme, J. Chem. Phys. 118, 9095 (2003).
34. Y. S. Jung, R. C. Lochan, A. D. Dutoi, and M. Head-Gordon, J. Chem. Phys. 121, 9793 (2004).
35. R. C. Lochan, Y. S. Jung, and M. Head-Gordon, J. Phys. Chem. A 109, 7598 (2005).
36. R. C. Lochan and M. Head-Gordon, J. Chem. Phys. 126, 164101 (2007).
37. M. Head-Gordon, J. Phys. Chem. 100, 13213 (1996).
38. L. Greengard, Science 265, 909 (1994).
39. C. A. White and M. Head-Gordon, J. Chem. Phys. 104, 2620 (1996).
40. C. A. White, B. G. Johnson, P. M. W. Gill, and M. Head-Gordon, Chem. Phys. Lett. 253, 268 (1996).
41. M. C. Strain, G. E. Scuseria, and. M. J. Frisch, Science 271, 51 (1996).
42. M. Challacombe and E. Schwegler, J. Chem. Phys. 106, 5526 (1997).
43. E. Schwegler, M. Challacombe, and M. Head-Gordon, J. Chem. Phys. 106, 9708 (1997).
44. C. Ochsenfeld, C. A. White, and M. Head-Gordon, J. Chem. Phys. 109, 1663 (1998).
45. G. E. Scuseria, J. Phys. Chem. A 103, 4782 (1999).
46. T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys. 106, 9639 (1997).
47. 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. A 103, 1913 (1999).
48. P. Pulay, S. Saebø, and K. Wolinski, Chem. Phys. Lett. 344, 543 (2001).
49. P. Y. Ayala and G. E. Scuseria, J. Chem. Phys. 110, 3660 (1999).
50. P. Y. Ayala, K. N. Kudin, and G. E. Scuseria, J. Chem. Phys. 115, 9698 (2001).
51. M. Feyereisen, G. Fitzgerald, and A. Komornicki, Chem. Phys. Lett. 203, 359 (1993).
52. F. Weigend, M. Häser, H. Patzelt, and. R. Ahlrichs, Chem. Phys. Lett. 294, 143 (1998).
53. F. Weigend. and. M. Häser, Theor. Chem. Acc. 97, 331 (1997).
54. C. Hättig, A. Hellweg, and A. Köhn, Phys. Chem. Phys. 10, 1159 (2006).
55. M. J. Frisch, M. Head-Gordon, and J. A. Pople, Chem. Phys. Lett. 166, 275 (1990).
56. M. J. Frisch, M. Head-Gordon, and J. A. Pople, Chem. Phys. Lett. 166, 281 (1990).
57. F. Haase and R. Ahlrichs, J. Comput. Chem. 14, 907 (1993).
58. I. M. B. Nielsen, Chem. Phys. Lett. 255, 210 (1996).
59. M. Head-Gordon, Molec. Phys. 96, 673 (1999).
60. S. Saebo and P. Pulay, A. Rev. Phys. Chem. 44, 213 (1993).
61. P. E. Maslen and M. Head-Gordon, Chem. Phys. Lett. 102, 283 (1998).
62. P. E. Maslen and M. Head-Gordon, J. Chem. Phys. 109, 7093 (1998).
63. M. S. Lee, P. E. Maslen, and M. Head-Gordon, J. Chem. Phys. 112, 3592 (2000).
64. M. Schütz, G. Hetzer, and H. J. Werner, J. Chem. Phys. 111, 5691 (1999).
65. J. E. Subotnik and M. Head-Gordon, J. Chem. Phys. 122, 034109 (2005).
66. H. J. Werner, F. R. Manby, and P. J. Knowles, J. Chem. Phys. 118, 8149 (2003).
67. R. A. DiStasio Jr., Y. S. Jung, and M. Head-Gordon, J. Chem. Theory Comput. 1, 862 (2005).
68. K. Wolinski and P. Pulay, J. Chem. Phys. 118, 9497 (2003).
69. W. Liang and M. Head-Gordon, J. Phys. Chem. A 108, 3206 (2004).
70. R. P. Steele, R. A. DiStasio Jr, Y. Shao, J. Kong, and M. Head-Gordon, J. Chem. Phys. 125, 074108 (2006).
71. R. P. Steele, Y. Shao, R. A. DiStasio Jr, and M. Head-Gordon, J. Phys. Chem. A 110, 13915 (2006).
72. W. Kutzelnigg, Theor. Chem. Acta 68, 445 (1985).
73. W. Kutzelnigg and W. Klopper, J. Chem. Phys. 94, 1985 (1991).
74. W. Klopper and C. C. M. Samson, J. Chem. Phys. 116, 6397 (2002).
75. J. Noga, W. Klopper, and W. Kutzelnigg, Chem. Phys. Lett. 199, 497 (1992).
76. J. Noga and W. Kutzelnigg, J. Chem. Phys. 101, 7738 (1994).
77. J. Noga and P. Valiron, Chem. Phys. Lett. 324, 166 (2000).
78. N. C. Handy and H. F. Schaefer, J. Chem. Phys. 81, 5031 (1984).
79. For a detailed derivation of the RI-MP2 analytical gradient within the frozen core approximation, see [21].
80. C. M. Aikens, S. P. Webb, R. L. Bell, G. D. Fletcher, M. W. Schmidt, and M. S. Gordon, Theor. Chem. Acc. 110, 233 (2003).
81. T. Helgaker, P. Jørgensen, and N. C. Handy, Theor. Chem. Acta 76, 227 (1989).
82. Y. Yamaguchi, J. D. Goddard, Y. Osamura, and H. F. Schaefer III, A New Dimension to Quantum Chemistry: Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory (Oxford University Press, New York, 1994).
83. For a detailed description of the RI-MP2 analytical gradient algorithm that was modified to accommodate DB-RI-MP2 theory, see [21].
84. 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. Van 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. 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).
85. P. C. Hariharan and J. A. Pople, Theor. Chem. Acta 28, 213 (1973).
86. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980).
87. M. M. Franci, W. J. Petro, W. J. Hehre, J. S. Binkley, M. S. Gordon, D. J. DeFrees, and J. A. Pople, J. Chem. Phys. 77, 3654 (1982).
88. J. P. Blaudeau, M. P. McGrath, L. A. Curtiss, and L. Radom, J. Chem. Phys. 107, 5016 (1997).
89. V. Rassolov, J. A. Pople, M. Ratner, and T. L. Windus, J. Chem. Phys. 109, 1223 (1998).
90. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
91. F. Weigend, A. Kohn, and C. Hättig, J. Chem. Phys. 116, 3175 (2002).
92. For additional information regarding the recommended dual-basis set truncation pairs, see [70, 71] and http://www.cchem.berkeley.edu/mhggrp/ downloads.htm.