Molecular gradient for second-order Møller-Plesset perturbation theory using the divide-expand-consolidate (DEC) scheme

Journal of Chemical Physics

Volumn 137, Issue 11, 2012, Pages

  Kristensen, Kasper ^a   Jorgensen, Poul ^a   Jansík, Branislav ^a   Kjærgaard, Thomas ^b   Reine, Simen ^b  

^a AARHUS UNIVERSITY   (Denmark)

^b UNIVERSITY OF OSLO   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

BLACK BOXES; CORRELATION ENERGY; COUPLED-CLUSTER METHODS; ELECTRON CORRELATION EFFECT; HARTREE-FOCK ORBITALS; LOCAL ORBITALS; MOLECULAR GRADIENT; MOLECULAR SYSTEMS; MOLLER-PLESSET; MP2 CALCULATIONS; MP2 LEVELS; NUMERICAL RESULTS; OPTIMIZATION THRESHOLD; ORDER ENERGY; PERTURBATION THEORY; SECOND ORDERS; SINGLE INPUT;

PHYSICAL CHEMISTRY; PHYSICS;

QUANTUM CHEMISTRY;

EID: 84866927707     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4752432     Document Type: Article

References (80)

1. P. Pulay, Chem. Phys. Lett. 100, 151 (1983). 10.1016/0009-2614(83)80703-9
2. S. Saebo and P. Pulay, Annu. Rev. Phys. Chem. 44, 213-236 (1993). 10.1146/annurev.pc.44.100193.001241
3. C. Hampel and H.-J. Werner, J. Chem. Phys. 104, 6286-6297 (1996). 10.1063/1.471289
4. M. Schütz, G. Hetzer, and H.-J. Werner, J. Chem. Phys. 111, 5691-5705 (1999). 10.1063/1.479957
5. M. Schütz and H.-J. Werner, J. Chem. Phys. 114, 661-681 (2001). 10.1063/1.1330207
6. H.-J. Werner and M. Schütz, J. Chem. Phys. 135, 144116 (2011). 10.1063/1.3641642
7. G. E. Scuseria and P. Y. Ayala, J. Chem. Phys. 111, 8330-8343 (1999). 10.1063/1.480174
8. O. Christiansen, P. Manninen, P. Jorgensen, and J. Olsen, J. Chem. Phys. 124, 084103 (2006). 10.1063/1.2173249
9. V. Weijo, P. Manninen, P. Jorgensen, O. Christiansen, and J. Olsen, J. Chem. Phys. 127, 074106 (2007). 10.1063/1.2752813
10. J. E. Subotnik, A. Sodt, and M. Head-Gordon, J. Chem. Phys. 125, 074116 (2006). 10.1063/1.2336426
11. N. Flocke and R. J. Bartlett, J. Chem. Phys. 121, 10935-10944 (2004). 10.1063/1.1811606
12. S. Li, J. Ma, and Y. Jiang, J. Comput. Chem. 23, 237 (2002). 10.1002/jcc.10003
13. W. Li, P. Piecuch, J. R. Gour, and S. Li, J. Chem. Phys. 131, 114109 (2009). 10.1063/1.3218842
14. W. Li and P. Piecuch, J. Phys. Chem. A 114, 8644 (2010). 10.1021/jp100782u
15. M. Kobayashi and H. Nakai, J. Chem. Phys. 129, 044103 (2008). 10.1063/1.2956490
16. D. G. Fedorov and K. Kitaura, J. Chem. Phys. 123, 134103 (2005). 10.1063/1.2007588
17. H. Stoll, Chem. Phys. Lett. 191, 548 (1992). 10.1016/0009-2614(92)85587-Z
18. J. Friedrich, M. Hanrath, and M. Dolg, J. Chem. Phys. 126, 154110 (2007). 10.1063/1.2721538
19. P. Y. Ayala and G. E. Scuseria, J. Chem. Phys. 110, 3660-3671 (1999). 10.1063/1.478256
20. D. S. Lambrecht, B. Doser, and C. Ochsenfeld, J. Chem. Phys. 123, 184102 (2005). 10.1063/1.2079987
21. B. Doser, D. S. Lambrech, and C. Ochsenfeld, Chem. Phys. Phys. Chem. 10, 3335 (2008). 10.1039/b804110e
22. A. A. Auer and M. Nooijen, J. Chem. Phys. 125, 024104 (2006). 10.1063/1.2209685
23. F. Neese, F. Wennmohs, and A. Hansen, J. Chem. Phys. 130, 114108 (2009). 10.1063/1.3086717
24. F. Neese, A. Hansen, and D. G. Liakos, J. Chem. Phys. 131, 064103 (2009). 10.1063/1.3173827
25. J. Yang, Y. Kurashige, F. R. Manby, and G. K. L. Chan, J. Chem. Phys. 134, 044123 (2011). 10.1063/1.3528935
26. J. Yang, G. K. L. Chan, F. R. Manby, M. Schütz, and H.-J. Werner, J. Chem. Phys. 136, 114105 (2012). 10.1063/1.3693411
27. M. Ziókowski, B. Jansík, T. Kjærgaard, and P. Jorgensen, J. Chem. Phys. 133, 014107 (2010). 10.1063/1.3456535
28. K. Kristensen, M. Ziókowski, B. Jansík, T. Kjærgaard, and P. Jorgensen, J. Chem. Theory Comput. 7, 1677 (2011). 10.1021/ct200114k
29. I.-M. Hoyvik, K. Kristensen, B. Jansík, and P. Jorgensen, J. Chem. Phys. 136, 014105 (2012). 10.1063/1.3667266
30. B. Jansík, S. Host, K. Kristensen, and P. Jorgensen, J. Chem. Phys. 134, 194104 (2011). 10.1063/1.3590361
31. P. Pulay, Mol. Phys. 17, 197 (1969). 10.1080/00268976900100941
32. J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, Int. J. Quantum Chem., Symp. 13, 225 (1979). 10.1002/qua.560160825
33. G. Fitzgerald, R. Harrison, W. D. Laidig, and R. J. Bartlett, J. Chem. Phys. 82, 4379 (1985). 10.1063/1.448832
34. J. Gauss and D. Cremer, Chem. Phys. Lett. 153, 303 (1988). 10.1016/0009-2614(88)80145-3
35. B. R. Brooks, W. D. Laidig, P. Saxe, J. D. Goddard, Y. Yamaguchi, and H. F. Schaefer III, J. Chem. Phys. 72, 4652 (1980). 10.1063/1.439707
36. R. Krishnan, H. Schlegel, and J. A. Pople, J. Chem. Phys. 72, 4654 (1980). 10.1063/1.439708
37. J. Gauss and D. Cremer, Chem. Phys. Lett. 150, 280 (1988). 10.1016/0009-2614(88)80042-3
38. J. Gauss and D. Cremer, Chem. Phys. Lett. 163, 549 (1989). 10.1016/0009-2614(89)85185-1
39. A. Scheiner, G. E. Scuseria, J. E. Rice, T. J. Lee, and H. F. Schaefer III, J. Chem. Phys. 87, 5361 (1987). 10.1063/1.453655
40. G. E. Scuseria, J. Chem. Phys. 94, 442 (1991). 10.1063/1.460359
41. T. J. Lee and A. P. Rendell, J. Chem. Phys. 94, 6229 (1991). 10.1063/1.460411
42. J. Gauss and J. F. Stanton, Chem. Phys. Phys. Chem. 2, 2047 (2000). 10.1039/a909820h
43. N. C. Handy, R. D. Amos, J. F. Gaw, J. E. Rice, and E. D. Simandiras, Chem. Phys. Lett. 120, 151 (1985). 10.1016/0009-2614(85)87031-7
44. E. Rice and R. D. Amos, Chem. Phys. Lett. 122, 585 (1985). 10.1016/0009-2614(85)87275-4
45. E. D. Simandiras, R. D. Amos, and N. C. Handy, Chem. Phys. 114, 9 (1987). 10.1016/0301-0104(87)80015-0
46. P. Jorgensen and T. Helgaker, J. Chem. Phys. 89, 1560 (1988). 10.1063/1.455152
47. T. Helgaker, P. Jorgensen, and N. C. Handy, Theor. Chim. Acta 76, 227 (1989). 10.1007/BF00532006
48. M. J. Frisch, M. Head-Gordon, and J. A. Pople, Chem. Phys. Lett. 166, 275 (1990). 10.1016/0009-2614(90)80029-D
49. M. J. Frisch, M. Head-Gordon, and J. A. Pople, Chem. Phys. Lett. 166, 281 (1990). 10.1016/0009-2614(90)80030-H
50. F. Haase and R. Ahlrichs, J. Comput. Chem. 14, 907 (1983). 10.1002/jcc.540140805
51. I. M. B. Nielsen, Chem. Phys. Lett. 255, 210 (1996). 10.1016/0009- 2614(96)00356-9
52. G. D. Fletcher, A. P. Rendell, and P. Sherwood, Mol. Phys. 91, 431 (1997). 10.1080/002689797171328
53. M. Head-Gordon, Mol. Phys. 96, 673 (1999). 10.1080/00268979909483003
54. C. M. Aikens, S. P. Webb, R. L. Bell, G. D. Fletcher, M. W. Schmidt, and M. S. Gordon, Theor. Chim. Acta 110, 233 (2003). 10.1007/s00214-003-0453-3
55. K. Ishimura, P. Pulay, and S. Nagase, J. Comput. Chem. 28, 2034 (2007). 10.1002/jcc.20731
56. M. Feyereisen, G. Fitzgerald, and A. Komornicki, Chem. Phys. Lett. 208, 359 (1993). 10.1016/0009-2614(93)87156-W
57. O. Vahtras, J. Almlöf, and M. Feyereisen, Chem. Phys. Lett. 213, 514 (1993). 10.1016/0009-2614(93)89151-7
58. F. Weigend and M. Häser, Theor. Chim. Acta 97, 331 (1997). 10.1007/s002140050269
59. Y. M. Rhee, R. A. DiStasio, R. C. Lochan, and M. Head-Gordon, Chem. Phys. Lett. 426, 197 (2006). 10.1016/j.cplett.2006.05.092
60. R. A. DiStasio, R. P. Steele, Y. M. Rhee, Y. Shao, and M. Head-Gordon, J. Comput. Chem. 28, 839 (2007). 10.1002/jcc.20604
61. S. Kossmann and F. Neese, J. Chem. Theory Comput. 6, 2325 (2010). 10.1021/ct100199k
62. S. Schweizer, B. Doser, and C. Ochsenfeld, J. Chem. Phys. 128, 154101 (2008). 10.1063/1.2906127
63. J. Almlöf, Chem. Phys. Lett. 181, 319 (1991). 10.1016/0009-2614(91) 80078-C
64. A. E. Azhary, G. Rauhut, P. Pulay, and H.-J. Werner, J. Chem. Phys. 108, 5185 (1998). 10.1063/1.475955
65. M. Schütz, H.-J. Werner, R. Lindh, and F. R. Manby, J. Chem. Phys. 121, 737 (2004). 10.1063/1.1760747
66. T. Nagata, D. G. Fedorov, K. Ishimura, and K. Kitaura, J. Chem. Phys. 135, 044110 (2011). 10.1063/1.3611020
67. C. A. White, B. G. Johnson, P. M. W. Gill, and M. Head-Gordon, Chem. Phys. Lett. 230, 8-16 (1994). 10.1016/0009-2614(94)01128-1
68. C. Ochsenfeld and M. Head-Gordon, Chem. Phys. Lett. 270, 399 (1997). 10.1016/S0009-2614(97)00402-8
69. C. Ochsenfeld, C. A. White, and M. Head-Gordon, J. Chem. Phys. 109, 1663-1669 (1998). 10.1063/1.476741
70. S. Coriani, S. Host, B. Jansík, L. Thogersen, J. Olsen, P. Jorgensen, S. Reine, F. Pawowski, T. Helgaker, and P. Saek, J. Chem. Phys. 126, 154108 (2007). 10.1063/1.2715568
71. C. Ochsenfeld, Chem. Phys. Lett. 327, 216-223 (2000). 10.1016/S0009-2614(00)00865-4
72. Y. Shao, C. A. White, and M. Head-Gordon, J. Chem. Phys. 114, 6572-6577 (2001). 10.1063/1.1357441
73. S. Reine, A. Krapp, M. F. Iozzi, V. Bakken, T. Helgaker, F. Pawowski, and P. Saek, J. Chem. Phys. 133, 044102 (2010). 10.1063/1.3459061
74. T. Helgaker, P. Jorgensen, and J. Olsen, Molecular Electronic Structure Theory, 1st ed. (Wiley, 2000).
75. T. Helgaker and J. Almlöf, Int. J. Quantum Chem. 26, 275 (1984). 10.1002/qua.560260211
76. J. Olsen, K. L. Bak, K. Ruud, T. Helgaker, and P. Jorgensen, Theor. Chim. Acta 90, 421 (1995). 10.1007/BF01113545
77. P. Jorgensen and J. Simons, J. Chem. Phys. 79, 334 (1983). 10.1063/1.445528
78. D. Usvyat and M. Schütz, Theor. Chem. Acc. 114, 276 (2005). 10.1007/s00214-005-0685-5
79. T. H. Dunning Jr., J. Chem. Phys. 90, 1007-1023 (1989). 10.1063/1.456153
80. LSDALTON, a linear scaling molecular electronic structure program, Release Dalton2011 (2011), see http://daltonprogram.org.