Projected Hartree-Fock theory

Journal of Chemical Physics

Volumn 136, Issue 16, 2012, Pages

  Jiménez Hoyos, Carlos A ^a   Henderson, Thomas M ^a   Tsuchimochi, Takashi ^a   Scuseria, Gustavo E ^a  

^a RICE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BENCHMARK APPLICATIONS; BROKEN SYMMETRY; COMPLEX CONJUGATIONS; COMPUTATIONAL COSTS; DISSOCIATION CURVES; ENERGY SPLITTINGS; EXTENSIVITY; HARTREE-FOCK; HARTREE-FOCK THEORY; HIGH QUALITY; MEAN-FIELD; MOLECULAR SYMMETRY; MULTI REFERENCE; NUMERICAL EVIDENCE; QUANTUM NUMBERS; SIMPLE EXPRESSION; SINGLET-TRIPLET; SIZE-CONSISTENCY; SLATER DETERMINANTS; SYMMETRY-BREAKING; THERMODYNAMIC LIMITS;

QUANTUM CHEMISTRY; QUANTUM THEORY;

MOLECULAR PHYSICS;

EID: 84860439434     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4705280     Document Type: Article

References (52)

1. G. E. Scuseria, C. A. Jiménez-Hoyos, T. M. Henderson, K. Samanta, and J. K. Ellis, J. Chem. Phys. 135, 124108 (2011). 10.1063/1.3643338
2. H. B. Schlegel, J. Chem. Phys. 84, 4530 (1986). 10.1063/1.450026
3. I. Mayer, Int. J. Quantum Chem. 14, 29 (1978). 10.1002/qua.560140104
4. N. Koga, K. Yamashita, and K. Morokuma, Chem. Phys. Lett. 184, 359 (1991). 10.1016/0009-2614(91)85137-L
5. T. Tshuchimochi and G. E. Scuseria, J. Chem. Phys. 134, 064101 (2011). 10.1063/1.3549134
6. P.-O. Löwdin, Phys. Rev. 97, 1509 (1955). 10.1103/PhysRev.97.1509
7. I. Mayer, Adv. Quantum Chem. 12, 189 (1980). 10.1016/S0065-3276(08)60317- 2
8. W. A. Goddard, J. Chem. Phys. 48, 450 (1968). 10.1063/1.1667943
9. C. P. Byrman, J. H. van Lenthe, and J. Verbeek, Theor. Chim. Acta 86, 129 (1993). 10.1007/BF01113519
10. P. Ring and P. Schuck, The Nuclear Many-Body Problem (Springer-Verlag, New York, NY, 1980).
11. J.-P. Blaizot and G. Ripka, Quantum Theory of Finite Systems (MIT, Cambridge, MA, 1985).
12. K. Schmid, Prog. Part. Nucl. Phys. 52, 565 (2004). 10.1016/j.ppnp.2004. 02.001
13. I. Mayer, J. Ladik, and G. Bicz, Int. J. Quantum Chem. 7, 583 (1973). 10.1002/qua.560070313
14. I. Mayer, Mol. Phys. 108, 3273 (2010). 10.1080/00268976.2010.508473
15. M. Rosenberg and F. Martino, J. Chem. Phys. 63, 5354 (1975). 10.1063/1.431341
16. V. Klimo and J. Tio, Mol. Phys. 35, 1777 (1978). 10.1080/ 00268977800101341
17. J. A. Sheikh and P. Ring, Nucl. Phys. A 665, 71 (2000). 10.1016/S0375-9474(99)00424-8
18. H. Fukutome, Int. J. Quantum Chem. 20, 955 (1981). 10.1002/qua.560200502
19. J. L. Stuber and J. Paldus, in Fundamental World of Quantum Chemistry: A Tribute Volume to the Memory of Per-Olov Löwdin, edited by, E. J. Brandas, and, E. S. Kryachko, (Kluwer Academic Publishers, Dordrecht, The Netherlands, 2003), Vol. 1, pp. 67-139.
20. S. Lunell, Phys. Rev. A 1, 360 (1970). 10.1103/PhysRevA.1.360
21. J. Hendekovi, Int. J. Quantum Chem. 8, 799 (1974). 10.1002/qua.560080515
22. K. W. Schmid, T. Dahm, J. Margueron, and H. Müther, Phys. Rev. B 72, 085116 (2005). 10.1103/PhysRevB.72.085116
23. J. E. Harriman, J. Chem. Phys. 40, 2827 (1964). 10.1063/1.1724913
24. A. Hardisson and J. E. Harriman, J. Chem. Phys. 46, 3639 (1967). 10.1063/1.1841267
25. M. M. Mestechkin, Int. J. Quantum Chem. 7, 425 (1973). 10.1002/qua.560070303
26. D. H. Phillips and J. C. Schug, J. Chem. Phys. 61, 1031 (1974). 10.1063/1.1681971
27. J. Simons and J. E. Harriman, J. Chem. Phys. 51, 296 (1969). 10.1063/1.1671722
28. N. C. Handy and J. E. Rice, in Quantum Chemistry: Basic Aspects, Actual Trends, edited by, R. Carb, (Elsevier, Amsterdam, The Netherlands, 1989), pp. 145-167.
29. O. Castao and P. Karadakov, Chem. Phys. Lett. 130, 123 (1986). 10.1016/0009-2614(86)80438-9
30. I. Mayer and M. Kertész, Int. J. Quantum Chem. 10, 961 (1976). 10.1002/qua.560100606
31. P. Pulay and T. P. Hamilton, J. Chem. Phys. 88, 4926 (1988). 10.1063/1.454704
32. M. Tinkham, Group Theory and Quantum Mechanics (McGraw-Hill, New York, NY, 1964).
33. P.-O. Löwdin, in Quantum Theory of Atoms, Molecules, and the Solid State: A Tribute to John C. Slater, edited by, P.-O. Löwdin, (Academic Press, New York, NY, 1966), pp. 601-623.
34. J. K. Percus and A. Rotenberg, J. Math. Phys. 3, 928 (1962). 10.1063/1.1724308
35. R. Lefebvre and R. Prat, Chem. Phys. Lett. 1, 388 (1967). 10.1016/0009-2614(67)80044-7
36. R. Lefebvre and R. F. Prat, Int. J. Quantum Chem. 3, 93 (1969). 10.1002/qua.560030113
37. P.-O. Löwdin, Phys. Rev. 97, 1490 (1955). 10.1103/PhysRev.97.1490
38. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN Development Version, Revision H.1, Gaussian Inc., Wallingford, CT, 2009.
39. C. A. Jiménez-Hoyos, T. M. Henderson, and G. E. Scuseria, J. Chem. Theory Comput. 7, 2667 (2011). 10.1021/ct200345a
40. P. Pulay, J. Comput. Chem. 3, 556 (1982). 10.1002/jcc.540030413
41. P. B. Karadakov and D. L. Cooper, Int. J. Quantum Chem. 109, 2447 (2009). 10.1002/qua.22004
42. T. Tsuchimochi and G. E. Scuseria, J. Chem. Phys. 133, 141102 (2010). 10.1063/1.3503173
43. T. H. Dunning Jr., J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
44. P. R. Surjn, in Correlation and Localization, Topics in Current Chemistry Vol. 203, edited by, P. R. Surjn, (Springer, Berlin, 1999), pp. 255-272.
45. E. R. Davidson and A. E. Clark, Int. J. Quantum Chem. 103, 1 (2004). 10.1002/qua.20478
46. K. P. Huber and G. Herzberg, Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
47. P. Jensen and P. R. Bunker, J. Chem. Phys. 89, 1327 (1998). 10.1063/1.455184
48. P. G. Wenthold, J. Hu, R. R. Squires, and W. C. Lineberger, J. Am. Chem. Soc. 118, 475 (1996). 10.1021/ja9532547
49. P. G. Wenthold, R. R. Squires, and W. C. Lineberger, J. Am. Chem. Soc. 120, 5279 (1998). 10.1021/ja9803355
50. L. Noodleman, J. Chem. Phys. 74, 5737 (1981). 10.1063/1.440939
51. S. Yamanaka, T. Kawakami, H. Nagao, and K. Yamaguchi, Chem. Phys. Lett. 231, 25 (1994). 10.1016/0009-2614(94)01221-0
52. A. E. Clark and E. R. Davidson, J. Chem. Phys. 115, 7382 (2001). 10.1063/1.1407276