A tractable and accurate electronic structure method for static correlations: The perfect hextuples model

Journal of Chemical Physics

Volumn 133, Issue 2, 2010, Pages

  Parkhill, John A ^a,b   Head Gordon, Martin ^c  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b Life Sciences Division   (United States)

^c NONE

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE ELECTRONS; ACTIVE ORBITALS; ACTIVE SPACES; CAS-SCF; COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELDS; COMPUTATIONAL EFFORT; COPE REARRANGEMENT; COUPLED CLUSTERS; ELECTRON PAIR; LOCAL APPROXIMATION; MOLECULAR SIZE; ORGANIC REACTION; PERFECT PAIRINGS; SINGLE ELECTRON; SYMMETRY-BREAKING; TRIPLE BONDS; VALENCE ORBITALS;

BENZENE; CHEMICAL BONDS; ELECTRONIC STRUCTURE; FLUORINE;

ELECTRONS;

EID: 77955728161     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3456001     Document Type: Article

References (89)

1. J. Paldus, P. Piecuch, L. Pylypow, and B. Jeziorski, Phys. Rev. A PLRAAN 1050-2947 47, 2738 (1993). 10.1103/PhysRevA.47.2738
2. K. Jankowski and J. Paldus, Int. J. Quantum Chem. IJQCB2 0020-7608 18, 1243 (1980). 10.1002/qua.560180511
3. B. O. Roos, Chem. Phys. CMPHC2 0301-0104 48, 157 (1980). 10.1016/0301-0104(80)80045-0
4. D. Hegarty and M. A. Robb, Mol. Phys. MOPHAM 0026-8976 38, 1795 (1979). 10.1080/00268977900102871
5. K. Ruedenberg, M. W. Schmidt, M. M. Gilbert, and S. T. Elbert, Chem. Phys. CMPHC2 0301-0104 71, 41 (1982). 10.1016/0301-0104(82)87004-3
6. M. Dupuis, C. Murray, and E. R. Davidson, J. Am. Chem. Soc. JACSAT 0002-7863 113, 9756 (1991). 10.1021/ja00026a007
7. V. N. Staroverov and E. R. Davidson, J. Mol. Struct.: THEOCHEM THEODJ 0166-1280 573, 81 (2001). 10.1016/S0166-1280(01)00536-X (Pubitemid 32928940)
8. M. J. McGuire and P. Piecuch, J. Am. Chem. Soc. JACSAT 0002-7863 127, 2608 (2005). 10.1021/ja044734d (Pubitemid 40330929)
9. J. Huang and M. Kertesz, J. Am. Chem. Soc. JACSAT 0002-7863 128, 7277 (2006). 10.1021/ja060427r (Pubitemid 43849128)
10. M. Nakata, H. Nakatsuji, M. Ehara, M. Fukuda, K. Nakata, and K. Fujisawa, J. Chem. Phys. JCPSA6 0021-9606 114, 8282 (2001). 10.1063/1.1360199 (Pubitemid 32512374)
11. K. Kowalski and P. Piecuch, J. Chem. Phys. JCPSA6 0021-9606 113, 18 (2000). 10.1063/1.481769
12. R. Pollet, A. Savin, T. Leininger, and H. Stoll, J. Chem. Phys. JCPSA6 0021-9606 116, 1250 (2002). 10.1063/1.1430739 (Pubitemid 34129983)
13. L. Greenman and D. A. Mazziotti, J. Chem. Phys. JCPSA6 0021-9606 130, 184101 (2009). 10.1063/1.3127402
14. S. R. White, Phys. Rev. Lett. PRLTAO 0031-9007 69, 2863 (1992). 10.1103/PhysRevLett.69.2863
15. G. K.-L. Chan, M. Kallay, and J. Gauss, J. Chem. Phys. JCPSA6 0021-9606 121, 6110 (2004). 10.1063/1.1783212
16. D. A. Mazziotti, J. Chem. Phys. JCPSA6 0021-9606 115, 8305 (2001). 10.1063/1.1412002 (Pubitemid 33084370)
17. D. Casanova, L. V. Slipchenko, A. I. Krylov, and M. Head-Gordon, J. Chem. Phys. JCPSA6 0021-9606 130, 044103 (2009). 10.1063/1.3066652
18. V. A. Rassolov and F. Xu, J. Chem. Phys. JCPSA6 0021-9606 127, 044104 (2007). 10.1063/1.2755738 (Pubitemid 47192039)
19. F. Faglioni and W. Goddard, Int. J. Quantum Chem. IJQCB2 0020-7608 73, 1 (1999). 10.1002/(SICI)1097-461X(1999)73:1<1::AID-QUA1>3.0.CO;2-0
20. A. E. DePrince III, E. Kamarchik, and D. A. Mazziotti, J. Chem. Phys. JCPSA6 0021-9606 128, 234103 (2008). 10.1063/1.2937454
21. X. Li and J. Paldus, J. Chem. Phys. JCPSA6 0021-9606 107, 6257 (1997). 10.1063/1.474289
22. D. W. Small and M. Head-Gordon, J. Chem. Phys. JCPSA6 0021-9606 130, 084103 (2009). 10.1063/1.3069296
23. D. A. Mazziotti, Phys. Rev. Lett. PRLTAO 0031-9007 93, 213001 (2004). 10.1103/PhysRevLett.93.213001 (Pubitemid 40011376)
24. G. Gidofalvi and D. A. Mazziotti, J. Chem. Phys. JCPSA6 0021-9606 129, 134108 (2008). 10.1063/1.2983652
25. D. Crawford and H. F. Schaefer, Reviews in Computational Chemistry, Reviews in Computational Chemistry (Wiley-VCH, NJ, 2007), p. 33.
26. R. J. Bartlett and M. Musial, Rev. Mod. Phys. RMPHAT 0034-6861 79, 291 (2007). 10.1103/RevModPhys.79.291 (Pubitemid 46346056)
27. T. A. Ruden, T. Helgaker, P. Jørgensen, and J. Olsen, Chem. Phys. Lett. CHPLBC 0009-2614 371, 62 (2003). 10.1016/S0009-2614(03)00225-2 (Pubitemid 36316625)
28. T. Shiozaki, K. Hirao, and S. Hirata, J. Chem. Phys. JCPSA6 0021-9606 126, 244106 (2007). 10.1063/1.2741262 (Pubitemid 47141402)
29. A. I. Krylov, C. D. Sherrill, E. F. C. Byrd, and M. Head-Gordon, J. Chem. Phys. JCPSA6 0021-9606 109, 10669 (1998). 10.1063/1.477764 (Pubitemid 128675115)
30. E. Byrd, T. Van Voorhis, and M. Head-Gordon, J. Phys. Chem. B JPCBFK 1089-5647 106, 8070 (2002). 10.1021/jp020255u (Pubitemid 35382911)
31. A. C. Hurley, J. Lennard-Jones, and J. A. Pople, Proc. R. Soc. London, Ser. A PRLAAZ 0950-1207 220, 446 (1953). 10.1098/rspa.1953.0198
32. W. J. Hunt, P. J. Hay, and W. A. Goddard, J. Chem. Phys. JCPSA6 0021-9606 57, 738 (1972). 10.1063/1.1678308
33. W. A. Goddard and L. A. Harding, Annu. Rev. Phys. Chem. ARPLAP 0066-426X 29, 363 (1978). 10.1146/annurev.pc.29.100178.002051
34. J. Cullen, Chem. Phys. CMPHC2 0301-0104 202, 217 (1996). 10.1016/0301-0104(95)00321-5 (Pubitemid 126021872)
35. T. Van Voorhis and M. Head-Gordon, Chem. Phys. Lett. CHPLBC 0009-2614 317, 575 (2000). 10.1016/S0009-2614(99)01413-X
36. K. V. Lawler, G. J. O. Beran, and M. Head-Gordon, J. Chem. Phys. JCPSA6 0021-9606 128, 024107 (2008). 10.1063/1.2817600
37. A. Sodt, G. J. O. Beran, Y. Jung, B. Austin, and M. Head-Gordon, J. Chem. Theory Comput. JCTCCE 1549-9618 2, 300 (2006). 10.1021/ct050239b
38. J. A. Parkhill, K. Lawler, and M. Head-Gordon, J. Chem. Phys. JCPSA6 0021-9606 130, 084101 (2009). 10.1063/1.3086027
39. S. Saebo and P. Pulay, Annu. Rev. Phys. Chem. ARPLAP 0066-426X 44, 213 (1993). 10.1146/annurev.pc.44.100193.001241
40. K. Andersson, P. A. Malmqvist, B. O. Roos, A. J. Sadlej, and K. Wolinski, J. Phys. Chem. JPCHAX 0022-3654 94, 5483 (1990). 10.1021/j100377a012
41. H. A. Witek, H. Nakano, and K. Hirao, J. Chem. Phys. JCPSA6 0021-9606 118, 8197 (2003). 10.1063/1.1563618
42. B. Dunietz, R. R. B. Murphy, and R. A. Friesner, J. Chem. Phys. JCPSA6 0021-9606 110, 1921 (1999). 10.1063/1.477859
43. J. Cullen, J. Comput. Chem. JCCHDD 0192-8651 20, 999 (1999). 10.1002/(SICI)1096-987X(19990730)20:10<999::AID-JCC2>3.0.CO;2-A
44. A. E. DePrince and D. A. Mazziotti, J. Chem. Phys. JCPSA6 0021-9606 127, 104104 (2007). 10.1063/1.2768354 (Pubitemid 47416068)
45. D. A. Mazziotti, J. Phys. Chem. A JPCAFH 1089-5639 112, 13684 (2008). 10.1021/jp807978a
46. T. Yanai and G. K.-L. Chan, J. Chem. Phys. JCPSA6 0021-9606 127, 104107 (2007). 10.1063/1.2761870 (Pubitemid 47421918)
47. E. Neuscamman, T. Yanai, and G. K.-L. Chan, J. Chem. Phys. JCPSA6 0021-9606 130, 124102 (2009). 10.1063/1.3086932
48. D. A. Mazziotti, Phys. Rev. Lett. PRLTAO 0031-9007 97, 143002 (2006). 10.1103/PhysRevLett.97.143002 (Pubitemid 44522671)
49. D. A. Mazziotti, Phys. Rev. A PLRAAN 1050-2947 76, 052502 (2007). 10.1103/PhysRevA.76.052502 (Pubitemid 350085079)
50. S. R. Gwaltney, C. D. Sherrill, M. Head-Gordon, and A. I. Krylov, J. Chem. Phys. JCPSA6 0021-9606 113, 3548 (2000). 10.1063/1.1286597
51. G. J. O. Beran, M. Head-Gordon, and S. R. Gwaltney, J. Chem. Phys. JCPSA6 0021-9606 124, 114107 (2006). 10.1063/1.2176603
52. F. A. Evangelista, A. C. Simmonett, W. D. Allen, H. F. Schaefer III, and J. Gauss, J. Chem. Phys. JCPSA6 0021-9606 128, 124104 (2008). 10.1063/1.2834927 (Pubitemid 351474061)
53. P. Piecuch, N. Oliphant, and L. Adamowicz, J. Chem. Phys. JCPSA6 0021-9606 99, 1875 (1993). 10.1063/1.466179
54. T. B. Pedersen, H. Koch, and C. Hättig, J. Chem. Phys. JCPSA6 0021-9606 110, 8318 (1999). 10.1063/1.478742
55. A. Köhn and J. Olsen, J. Chem. Phys. JCPSA6 0021-9606 122, 084116 (2005). 10.1063/1.1850918 (Pubitemid 41047458)
56. G. E. Scuseria and H. F. Schaefer, Chem. Phys. Lett. CHPLBC 0009-2614 142, 354 (1987). 10.1016/0009-2614(87)85122-9
57. K. A. Brueckner, Phys. Rev. PRVAAH 0096-8250 96, 508 (1954). 10.1103/PhysRev.96.508
58. M. Nooijen and V. Lotrich, J. Chem. Phys. JCPSA6 0021-9606 113, 4549 (2000). 10.1063/1.1288912
59. T. D. Crawford, T. J. Lee, N. C. Handy, and H. F. Schaefer, J. Chem. Phys 107, 9980 (1997). 10.1063/1.475302
60. C. Hampel, K. Peterson, and H. Werner, Chem. Phys. Lett. CHPLBC 0009-2614 190, 1 (1992). 10.1016/0009-2614(92)86093-W
61. J. Olsen, J. Chem. Phys. JCPSA6 0021-9606 113, 7140 (2000). 10.1063/1.1290005 (Pubitemid 32021211)
62. M. Kállay and P. R. Surján, J. Chem. Phys. JCPSA6 0021-9606 115, 2945 (2001). 10.1063/1.1383290 (Pubitemid 32796736)
63. A. D. Bochevarov and C. D. Sherrill, J. Chem. Phys. JCPSA6 0021-9606 121, 3374 (2004). 10.1063/1.1774977
64. S. Hirata, P. -D. Fan, A. A. Auer, M. Nooijen, and P. Piecuch, J. Chem. Phys. JCPSA6 0021-9606 121, 12197 (2004). 10.1063/1.1814932 (Pubitemid 41041578)
65. J. A. Parkhill and M. Head-Gordon, Mol. Phys. MOPHAM 0026-8976 108, 513 (2010). 10.1080/00268971003662896
66. See supplementary material at http://dx.doi.org/10.1063/1.3456001 E-JCPSA6-133-050024 for geometries and equations.
67. Geometries are provided in the supplement.
68. T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King, M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny, and W. D. Allen, J. Comput. Chem. JCCHDD 0192-8651 28, 1610 (2007). 10.1002/jcc.20573 (Pubitemid 46853799)
69. C. L. Lawson, R. J. Hanson, D. Kincaid, and F. T. Krogh, ACM Trans. Math. Softw. ACMSCU 0098-3500 5, 308 (1979). 10.1145/355841.355847 (Pubitemid 10415072)
70. T. Yanai, Y. Kurashige, D. Ghosh, and G. K.-L. Chan, Int. J. Quantum Chem. IJQCB2 0020-7608 109, 2178 (2009). 10.1002/qua.22099
71. H. -J. Werner and W. Meyer, J. Chem. Phys. JCPSA6 0021-9606 74, 5794 (1981). 10.1063/1.440892
72. H. -J. Werner and P. J. Knowles, J. Chem. Phys. JCPSA6 0021-9606 82, 5053 (1985). 10.1063/1.448627
73. Y. Kurashige and T. Yanai, J. Chem. Phys. JCPSA6 0021-9606 130, 234114 (2009). 10.1063/1.3152576
74. T. Van Voorhis and M. Head-Gordon, J. Chem. Phys. JCPSA6 0021-9606 117, 9190 (2002). 10.1063/1.1515319
75. Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Oschsenfeld, 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, and A. K. Chakraborty, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 8, 3172 (2006). 10.1039/b517914a
76. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. JCCHDD 0192-8651 14, 1347 (1993). 10.1002/jcc.540141112
77. G. J. O. Beran and M. Head-Gordon, Mol. Phys. MOPHAM 0026-8976 104, 1191 (2006). 10.1080/00268970600571377
78. K. V. Lawler, J. A. Parkhill, and M. Head-Gordon, Mol. Phys. MOPHAM 0026-8976 106, 2309 (2008). 10.1080/00268970802443482
79. D. Moran, A. C. Simmonett, F. E. Leach, W. D. Allen, P. R. Schleyer, and H. F. Schaefer, J. Am. Chem. Soc. JACSAT 0002-7863 128, 9342 (2006). 10.1021/ja0630285 (Pubitemid 44121422)
80. We would like to acknowledge T. Van Voorhis for generating these geometries during his Ph.D. and G. Beran for a related conversation. See supporting information (Ref.).
81. O. Demel, K. R. Shamasundar, L. Kong, and M. Nooijen, J. Phys. Chem. A JPCAFH 1089-5639 112, 11895 (2008). 10.1021/jp800577q
82. T. D. Crawford, E. Kraka, J. F. Stanton, and D. Cremer, J. Chem. Phys. JCPSA6 0021-9606 114, 10638 (2001). 10.1063/1.1373433 (Pubitemid 32611157)
83. R. R. Jones and R. G. Bergman, J. Am. Chem. Soc. JACSAT 0002-7863 94, 660 (1972). 10.1021/ja00757a071
84. E. Kraka, J. Anglada, A. Hjerpe, M. Filatov, and D. Cremer, Chem. Phys. Lett. CHPLBC 0009-2614 348, 115 (2001). 10.1016/S0009-2614(01)01049-1 (Pubitemid 33628571)
85. L. V. Slipchenko and A. I. Krylov, J. Chem. Phys. JCPSA6 0021-9606 117, 4694 (2002). 10.1063/1.1498819
86. The coordinates of each point are available in the supplementary information.
87. F. A. Evangelista, W. D. Allen, and H. F. Schaefer, J. Chem. Phys 127, 024102 (2007). 10.1063/1.2743014 (Pubitemid 47114632)
88. K. Kowalski and P. Piecuch, Chem. Phys. Lett. CHPLBC 0009-2614 344, 165 (2001). 10.1016/S0009-2614(01)00730-8 (Pubitemid 33640187)
89. A. Schäfer, H. Horn, and R. Ahlrichs, J. Chem. Phys. JCPSA6 0021-9606 97, 2571 (1992). 10.1063/1.463096