Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Mller-Plesset perturbation theory

Journal of Chemical Physics

Volumn 135, Issue 10, 2011, Pages

  Bozkaya, Uur ^a,b   Turney, Justin M ^c   Yamaguchi, Yukio ^c   Schaefer III, Henry F ^c   Sherrill, C David ^d  

^a MIDDLE EAST TECHNICAL UNIVERSITY   (Turkey)

^b ATATÜRK UNIVERSITY   (Turkey)

^c UNIVERSITY OF GEORGIA   (United States)

^d Georgia Institute of Technology   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CCSD; CLOSED SHELLS; CONVERGENT ALGORITHMS; COUPLED CLUSTERS; DENSITY MATRIX; DIATOMICS; EXCITED-STATE PROPERTIES; EXPLICIT EQUATIONS; IMPROVED ALGORITHM; LINEAR-RESPONSE THEORY; MOLECULAR PROPERTIES; NEWTON-RAPHSON ALGORITHM; ONE-ELECTRON PROPERTIES; OPTIMIZATION PROCEDURES; ORBITAL RESPONSE; ORBITAL STABILITY; ORBITALS; PARTICLE DENSITIES; PERTURBATION THEORY; RESPONSE FUNCTIONS; SECOND ORDERS; SPIN-ORBITALS; SYMMETRY-BREAKING; TEST CASE; TRANSITION DIPOLE MOMENTS; VARIATIONAL OPTIMIZATION;

CLUSTERING ALGORITHMS; EXCITED STATES; MATRIX ALGEBRA; MOLECULAR ORBITALS; MOLECULAR VIBRATIONS; NEWTON-RAPHSON METHOD; NUMERICAL METHODS; OPTIMIZATION; QUANTUM THEORY;

PERTURBATION TECHNIQUES;

EID: 80052926799     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3631129     Document Type: Article

References (100)

1. K. A. Brueckner, Phys. Rev. 96, 508 (1954). 10.1103/PhysRev.96.508
2. R. K. Nesbet, Phys. Rev. 109, 1632 (1958). 10.1103/PhysRev.109.1632
3. N. C. Handy, J. A. Pople, M. Head-Gordon, K. Raghavachari, and G. W. Trucks, Chem. Phys. Lett. 164, 185 (1989). 10.1016/0009-2614(89)85013-4
4. L. A. Barnes and R. Lindh, Chem. Phys. Lett. 223, 207 (1994). 10.1016/0009-2614(94)00442-0
5. J. F. Stanton, J. Gauss, and R. J. Bartlett, J. Chem. Phys. 97, 5554 (1992). 10.1063/1.463762
6. R. A. Chiles and C. E. Dykstra, J. Chem. Phys. 74, 4544 (1981). 10.1063/1.441643
7. C. Hampel, K. A. Peterson, and H.-J. Werner, Chem. Phys. Lett. 190, 1 (1992). 10.1016/0009-2614(92)86093-W
8. K. Raghavachari, J. A. Pople, E. S. Replogle, M. Head-Gordon, and N. C. Handy, Chem. Phys. Lett. 167, 115 (1990). 10.1016/0009-2614(90)85081-M
9. G. E. Scuseria and H. F. Schaefer, Chem. Phys. Lett. 142, 354 (1987). 10.1016/0009-2614(87)85122-9
10. G. E. Scuseria, Chem. Phys. Lett. 226, 251 (1994). 10.1016/0009-2614(94) 00747-0
11. R. Kobayashi, N. C. Handy, R. D. Amos, G. W. Trucks, M. J. Frisch, and J. A. Pople, J. Chem. Phys. 95, 6723 (1991). 10.1063/1.461544
12. R. Kobayashi, R. D. Amos, and N. C. Handy, Chem. Phys. Lett. 184, 195 (1991). 10.1016/0009-2614(91)87187-G
13. C. D. Sherrill, A. I. Krylov, E. F.C. Byrd, and M. Head-Gordon, J. Chem. Phys. 109, 4171 (1998). 10.1063/1.477023 (Pubitemid 128678629)
14. A. G. T. a and R. J. Bartlett, J. Chem. Phys. 128, 044110 (2008). 10.1063/1.2830236 (Pubitemid 351191590)
15. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982). 10.1063/1.443164
16. G. E. Scuseria, A. C. Scheiner, T. J. Lee, J. E. Rice, and H. F. Schaefer, J. Chem. Phys. 86, 2881 (1987). 10.1063/1.452039
17. G. E. Scuseria, C. L. Janssen, and H. F. Schaefer, J. Chem. Phys. 89, 7382 (1988). 10.1063/1.455269
18. T. J. Lee, R. Kobayashi, N. C. Handy, and R. D. Amos, J. Chem. Phys. 96, 8931 (1992). 10.1063/1.462251
19. R. Kobayashi, H. Koch, P. Jrgensen, and T. J. Lee, Chem. Phys. Lett. 211, 94 (1993). 10.1016/0009-2614(93)80057-V
20. R. Kobayashi, R. D. Amos, and N. C. Handy, J. Chem. Phys. 100, 1375 (1994). 10.1063/1.466615
21. E. R. Davidson and W. T. Borden, J. Phys. Chem. 87, 4783 (1983). 10.1021/j150642a005
22. W. D. Allen, D. A. Horner, R. L. DeKock, R. B. Remington, and H. F. Schaefer, Chem. Phys. 133, 11 (1989). 10.1016/0301-0104(89)80097-7
23. T. D. Crawford, T. J. Lee, N. C. Handy, and H. F. Schaefer, J. Chem. Phys. 107, 9980 (1997). 10.1063/1.475302
24. A. Khn and J. Olsen, J. Chem. Phys. 122, 084116 (2005). 10.1063/1.1850918 (Pubitemid 41047458)
25. A. I. Krylov, C. D. Sherrill, and M. Head-Gordon, J. Chem. Phys. 109, 10669 (1998). 10.1063/1.477764 (Pubitemid 128675115)
26. A. I. Krylov, C. D. Sherrill, and M. Head-Gordon, J. Chem. Phys. 113, 6509 (2000). 10.1063/1.1311292 (Pubitemid 32027269)
27. S. R. Gwaltney, C. D. Sherrill, M. Head-Gordon, and A. I. Krylov, J. Chem. Phys. 113, 3548 (2000). 10.1063/1.1286597
28. T. B. Pedersen, H. Koch, and C. Httig, J. Chem. Phys. 110, 8318 (1999). 10.1063/1.478742
29. T. B. Pedersen, B. Fernndez, and H. Koch, J. Chem. Phys. 114, 6983 (2001). 10.1063/1.1358866 (Pubitemid 32445478)
30. G. D. Purvis, R. Shepard, F. B. Brown, and R. J. Bartlett, Int. J. Quantum Chem. 23, 835 (1983). 10.1002/qua.560230307
31. N. C. Handy and H. F. Schaefer, J. Chem. Phys. 81, 5031 (1984). 10.1063/1.447489
32. A. P.L. Rendell, G. B. Backsay, N. S. Hush, and N. C. Handy, J. Chem. Phys. 87, 5976 (1987). 10.1063/1.453521
33. K. Jankowski, K. Rubiniec, and J. Wasilewski, Chem. Phys. Lett. 343, 365 (2001). 10.1016/S0009-2614(01)00709-6 (Pubitemid 33632246)
34. M. Head-Gordon and J. A. Pople, J. Phys. Chem. 92, 3063 (1988). 10.1021/j100322a012
35. L. Adamowicz, W. D. Laiding, and R. J. Bartlett, Int. J. Quantum Chem. S. 18, 244 (1984). 10.1002/qua.560260206
36. P. Pulay, Chem. Phys. Lett. 73, 393 (1980). 10.1016/0009-2614(80)80396-4
37. T. Helgaker and P. Jrgensen, Adv. Quantum Chem. 19, 183 (1988). 10.1016/S0065-3276(08)60616-4
38. E. A. Salter, G. W. Trucks, and R. J. Bartlett, J. Chem. Phys. 90, 1752 (1989). 10.1063/1.456069
39. V. Vanovschi, A. I. Krylov, and P. G. Wenthold, Theor. Chem. Acc. 120, 45 (2008). 10.1007/s00214-007-0305-7
40. O. Christiansen, H. Koch, and P. Jrgensen, Chem. Phys. Lett. 243, 409 (1995). 10.1016/0009-2614(95)00841-Q
41. E. S. Nielsen, P. Jrgensen, and J. Oddershede, J. Chem. Phys. 73, 6238 (1980). 10.1063/1.440119
42. W. J. Lauderdale, J. F. Stanton, J. Gauss, J. D. Watts, and R. J. Bartlett, J. Chem. Phys. 97, 6606 (1992). 10.1063/1.463664
43. F. Neese, T. Schwabe, S. Kossmann, B. Schirmer, and S. Grimme, J. Chem. Theory Comput. 5, 3060 (2009). 10.1021/ct9003299
44. L. Adamowicz and R. J. Bartlett, J. Chem. Phys. 86, 6314 (1987). 10.1063/1.452468
45. L. Adamowicz, R. J. Bartlett, and A. J. Sadlej, J. Chem. Phys. 88, 5749 (1988). 10.1063/1.454721
46. L. Adamowicz, Mol. Phys. 108, 3105 (2010). 10.1080/00268976.2010.520752
47. I. Shavitt and R. J. Bartlett, Many-Body Methods in Chemistry and Physics, 1st ed. (Cambridge University Press, New York, 2009), pp. 25-27, 54-90, 308-321.
48. T. Helgaker, P. Jrgensen, and J. Olsen, Molecular Electronic Structure Theory, 1st ed. (Wiley, New York, 2000), pp. 86-89, 488-489, 701, 734-736.
49. Psi4: An open-source ab initio electronic structure program, Justin M. Turney, Andrew C. Simmonett, Robert M. Parrish, Edward G. Hohenstein, Francesco Evangelista, Justin T. Fermann, Benjamin J. Mintz, Lori A. Burns, Jeremiah J. Wilke, Micah L. Abrams, Nicholas J. Russ, Matthew L. Leininger, Curtis L. Janssen, Edward T. Seidl, Wesley D. Allen, Henry F. Schaefer, Rollin A. King, Edward F. Valeev, C. David Sherrill, and T. Daniel Crawford, submitted to WIREs Comput. Mol. Sci., (2010).
50. J. F. Stanton, J. Gauss, J. D. Watts, P. G. Szalay, R. J. Bartlett, with contributions from A. A. Auer, D. B. Bernholdt, O. Christiansen, M. E. Harding, M. Heckert, O. Heun, C. Huber, D. Jonsson, J. Jusélius, W. J. Lauderdale, T. Metzroth, C. Michauk, D. R. Price, K. Ruud, F. Schiffmann, A. Tajti, M. E. Varner, J. Vzquez, and the integral packages: molecule (J. Almlf and P. R. Taylor), props (P. R. Taylor), and abacus (T. Helgaker, H. J. Aa. Jensen, P. Jrgensen, and J. Olsen).
51. 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. Comp. Chem. 28, 1610 (2007). 10.1002/jcc.20573 (Pubitemid 46853799)
52. 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, 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. Khaliullin, 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, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer, J. Kong, A. I. Krylov, P. M.W. Gill, M. Head-Gordon, Q-Chem, V. 3.1, Q-Chem, Inc., Pittsburgh, P. A. authors for Version 3.1: Z. Gan, Y. Zhao, N. E. Schultz, D. Truhlar, E. Epifanovsky, M. O.A. authors for Version 3.2: R. Baer, B. R. Brooks, D. Casanova, J.-D. Chai, C.-L. Cheng, C. Cramer, D. Crittenden, A. Ghysels, G. Hawkins, C. Kelley, W. Kurlancheek, D. Liotard, E. Livshits, P. Manohar, A. Marenich, D. Neuhauser, R. Olson, M. A. Rohrdanz, K. S. Thanthiriwatte, A. J. W. Thom, V. Vanovschi, C. F. Williams, Q. Wu, and Z.-Q. You., q-chem 3.2, Q-Chem, Inc., Pittsburgh, PA (2007).
53. Y. Yamaguchi, I. L. AIberts, J. D. Goddard, and H. F. Schaefer, Chem. Phys. 147, 309 (1990). 10.1016/0301-0104(90)85046-Y
54. I. Shavitt and R. J. Bartlett, Many-Body Methods in Chemistry and Physics, 1st ed. (Cambridge University Press, New York, 2009), pp. 54-90.
55. T. D. Crawford and H. F. Schaefer, Rev. Comput. Chem. 14, 33 (2000). 10.1002/SERIES6143
56. F. E. Harris, H. J. Monkhorst, and D. L. Freeman, Algebraic and Diagrammatic Methods in Many-Fermion Theory, 1st ed. (Oxford University Press, New York, 1992), pp. 88-118.
57. R. J. Bartlett and G. D. Purvis, Int. J. Quantum Chem. S. 14, 561 (1978). 10.1002/qua.560140504
58. J. Gauss, J. F. Stanton, and R. J. Bartlett, J. Chem. Phys. 95, 2623 (1991). 10.1063/1.460915
59. J. Gauss, J. F. Stanton, and R. J. Bartlett, J. Chem. Phys. 103, 3561 (1995). 10.1063/1.470240
60. J. Gauss and J. F. Stanton, J. Chem. Phys. 116, 1773 (2001). 10.1063/1.1429244
61. J. Linderberg and Y. hrn, Int. J. Quantum Chem. 12, 161 (1977). 10.1002/qua.560120114
62. E. Dalgaard and P. Jrgensen, J. Chem. Phys. 69, 3833 (1978). 10.1063/1.437049
63. R. Shepard, Adv. Chem. Phys. 69, 63 (1987). 10.1002/SERIES2007
64. R. Shepard, in Modern Electronic Structure Theory Part I, Advanced Series in Physical Chemistry Vol. 2, edited by, D. R. Yarkony, 1st ed. (World Scientific, London, 1995), pp. 345-458.
65. A. C. Scheiner, G. E. Scuseria, J. E. Rice, T. J. Lee, and H. F. Schaefer, J. Chem. Phys. 87, 5361 (1987). 10.1063/1.453655
66. M. T. Heat, Scientific Computing: An Introductory Survey, 2nd ed. (McGraw-Hill, Boston, 2002), pp. 121-136, 472-476.
67. R. J. Bartlett and M. Musial, Rev. Mod. Phys. 79, 291 (2007). 10.1103/RevModPhys.79.291 (Pubitemid 46346056)
68. W. J. Lauderdale, J. F. Stanton, J. Gauss, J. D. Watts, and R. J. Bartlett, Chem. Phys. Lett. 187, 21 (1991). 10.1016/0009-2614(91)90478-R
69. J. Gauss, J. F. Stanton, and R. J. Bartlett, J. Chem. Phys. 97, 7825 (1992). 10.1063/1.463452
70. R. J. Bartlett and J. Noga, Chem. Phys. Lett. 150, 29 (1988). 10.1016/0009-2614(88)80392-0
71. T. D. Crawford, Ph.d. dissertation, The University of Georgia, 1996, pp. 60-77.
72. DIATOMIC is a C program written for geometry optimization, frequency analysis, and spectroscopic constants computation for diatomic molecules via numerical derivatives by J. M. Turney, Center for Computational Quantum Chemistry, University of Georgia, Athens, GA, 30602, USA, (2010).
73. P. C. Hariharan and J. A. Pople, Theor. Chem. Acc. 28, 213 (1973). 10.1007/BF00533485
74. A. D. McLean and G. S. Chandler, J. Chem. Phys. 72, 5639 (1980). 10.1063/1.438980
75. K. Raghavachari, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980). 10.1063/1.438955
76. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
77. D. E. Woon and T. H. Dunning, J. Chem. Phys. 103, 4572 (1995). 10.1063/1.470645
78. S. Huzinaga, J. Chem. Phys. 42, 1293 (1965). 10.1063/1.1696113
79. T. H. Dunning, J. Chem. Phys. 53, 2823 (1970). 10.1063/1.1674408
80. T. H. Dunning and P. J. Hay, in Methods of Electronic Structure Theory, Modern Theoretical Chemistry Vol. 2, edited by, H. F. Schaefer, (Plenum, New York, 1977), pp. 1-27.
81. T. H. Dunning, J. Chem. Phys. 55, 716 (1971). 10.1063/1.1676139
82. K. N. Kudin, G. E. Scuseria, and E. Cancés, J. Chem. Phys. 116, 8255 (2002). 10.1063/1.1470195 (Pubitemid 34599822)
83. A. R. Hoy and P. R. Bunker, J. Mol. Spec. 74, 1 (1979). 10.1016/0022-2852(79)90019-5
84. V. Wathelet, B. Champagné, D. H. Mosley, E. A. Perpéte, and J. M. André, J. Mol. Struct. (THEOCHEM) 425, 95 (1998). 10.1016/S0166-1280(97)00161-9
85. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure, Constants of Diatomic Molecules, Vol. 4 (Van Nostrand, Princeton, 1979).
86. T. J. Lee, J. E. Rice, G. E. Scuseria, and H. F. Schaefer, Theor. Chem. Acc. 75, 81 (1989). 10.1007/BF00527711
87. T. J. Lee and P. R. Taylor, Int. J. Quantum Chem. S. 23, 199 (1989). 10.1002/qua.560360824
88. D. Jayatilaka and T. J. Lee, J. Chem. Phys. 98, 9734 (1993). 10.1063/1.464352
89. B. O. Roos, Adv. Chem. Phys. 69, 399 (1987). 10.1002/SERIES2007
90. W. E. Thompson and M. E. Jacox, J. Chem. Phys. 91, 3826 (1989). 10.1063/1.456868
91. R. Lindh and L. A. Barnes, J. Chem. Phys. 100, 224 (1994). 10.1063/1.466990
92. E. R. Davidson and W. T. Borden, J. Chem. Phys. 87, 4783 (1983). 10.1021/j150642a005
93. R. S. Grev, I. L. Alberts, and H. F. Schaefer, J. Phys. Chem. 94, 3379 (1990). 10.1021/j100372a007
94. Y. Xie, W. D. Allen, Y. Yamaguchi, and H. F. Schaefer, J. Chem. Phys. 104, 7615 (1996). 10.1063/1.471470
95. T. D. Crawford, J. F. Stanton, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 107, 10626 (1997). 10.1063/1.474178
96. CFOUR, a quantum chemical program package written by J. F. Stanton, J. Gauss, M. E. Harding, P. G. Szalay with contributions from A. A. Auer, R. J. Bartlett, U. Benedikt, C. Berger, D. E. Bernholdt, Y. J. Bomble, L. Cheng, O. Christiansen, M. Heckert, O. Heun, C. Huber, T.-C. Jagau, D. Jonsson, J. Jusélius, K. Klein, W. J. Lauderdale, D. A. Matthews, T. Metzroth, D. P. O'Neill, D. R. Price, E. Prochnow, K. Ruud, F. Schiffmann, W. Schwalbach, S. Stopkowicz, A. Tajti, J. Vzquez, F. Wang, J. D. Watts and the integral packages molecule (J. Almlf and P. R. Taylor), props (P.R. Taylor), abacus (T. Helgaker, H. J. Aa. Jensen, P. Jrgensen, and J. Olsen), and ECP routines by A. V. Mitin and C. van Wllen.
97. M. E. Jacox and W. E. Thompson, J. Chem. Phys. 100, 750 (1994). 10.1063/1.467268
98. G. Chaban, M. W. Schmidt, and M. S. Gordon, Theor. Chem. Acc. 97, 88 (1997). 10.1007/s002140050241 (Pubitemid 127136388)
99. H.-J. Werner, Adv. Chem. Phys. 69, 1 (1987). 10.1002/SERIES2007
100. B. O. Roos, in Methods in Computational Molecular Physics, edited by, G. H. F. Diercksen, (D. Reidel, Dordrecht, 1983), pp. 161-188.