On the ordering of orbital energies in high-spin ROHF

Journal of Physical Chemistry A

Volumn 114, Issue 33, 2010, Pages 8772-8777

  Glaesemann, Kurt R ^a   Schmidt, Michael W ^b  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b IOWA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DAVIDSON; HARTREE-FOCK; OPEN-SHELL; ORBITAL ENERGY; PERTURBATION THEORY; POTENTIAL ENERGY CURVES; STANDARD TOOLS; TEST CASE; UNPAIRED ELECTRONS;

POTENTIAL ENERGY; QUANTUM CHEMISTRY;

PERTURBATION TECHNIQUES;

EID: 77955872447     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp101758y     Document Type: Article

References (75)

1. Plakhutin, B. N.; Davidson, E. R. J. Phys. Chem. A 2009, 113, 12386-12395
2. Cheung, L. M.; Sundberg, K. R.; Ruedenberg, K. Int. J. Quan. Chem. 1979, 16, 1103-1139
3. Ruedenberg, K.; Bytautas, L. J. Chem. Phys. 2008, 128, 21438/1-12
4. Roothaan, C. C. J. Rev. Mod. Phys. 1951, 23, 69-89
5. Roothaan, C. C. J. Rev. Mod. Phys. 1960, 32, 179-185
6. McWeeny, R.; Diercksen, G. J. Chem. Phys. 1968, 49, 4852-4856
7. Guest, M. F.; Saunders, V. R. Mol. Phys. 1974, 28, 819-828
8. Binkley, J. S.; Pople, J. A.; Dobosh, P. A. Mol. Phys. 1974, 28, 1423-1429
9. Davidson, E. R. Chem. Phys. Lett. 1973, 21, 565-567
10. Faegri, K.; Manne, R. Mol. Phys. 1976, 31, 1037-1049
11. Hsu, H.; Davidson, E. R.; Pitzer, R. M. J. Chem. Phys. 1976, 65, 609-613
12. Plakhutin, B. N.; Gorelik, E. V.; Breslavskaya, N. N. J. Chem. Phys. 2006, 125, 204110/1-10
13. Pople, J. A.; Nesbet, R. K. J. Chem. Phys. 1954, 22, 571-572
14. Shellman, S. D.; Lewis, J. P.; Glaesemann, K. R.; Sikorski, K.; Voth, G. A. J. Comput. Phys. 2003, 188, 1-15
15. Lewis, J. P.; Glaesemann, K. R.; Voth, G. A.; Fritsch, J.; Demkov, A. A.; Ortega, J.; Sankey, O. F. Phys. Rev. B 2001, 64, 195103/1-10
16. Bach, V.; Lieb, E. H.; Loss, M.; Solovej, J. P. Phys. Rev. Lett. 1994, 72, 2981-2983
17. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347-1363
18. Gordon, M. S.; Schmidt, M. W. Theory and Applications of Computational Chemistry: the first forty years; Dykstra, C. E.; Frenking, G.; Kim, K. S.; Scuseria, G. E., Eds.; Elsevier: Amsterdam, 2005; Chapter Advances in electronic structure theory: GAMESS a decade later, pp 1167 - 1189.
19. Carbó, R.; Riera, J. M. Lecture notes in chemistry. A general SCF theory; Springer: Berlin, 1978; Vol. 5.
20. McWeeny, R. Methods of Molecular Quantum Mechanics, 2 nd ed.; Academic Press: New York, 1992.
21. Plakhutin, B. N. Reviews of Modern Quantum Chemistry Sen, K. D., Ed.; World Scientific: Singapore, 2002; Vol. I.
22. Plakhutin, B. N.; Davidson, E. R. J. Math. Chem. 2009, 45, 859-866
23. Lee, T. J.; Rendell, A. P.; Dyall, K. G.; Jayatilaka, D. J. Chem. Phys. 1994, 100, 7400-7409
24. Davidson, E. R.; Jarzecki, A. A. Recent Advances in Multireference Methods, Recent Advances in Computational Chemistry; Hirao, K., Ed.; World Scientific Publishing: Singapore, 1999; Vol. 4, Chapter Multireference Perturbation Theory, pp 31 - 63.
25. Caldwell, J. W.; Gordon, M. S. Chem. Phys. Lett. 1976, 43, 493-498
26. Bobrowicz, F. W.; Goddard, W. A. Modern Theoretical Chemistry; Schaefer, H. F., III, Ed.; Plenum Press: New York, 1977; Vol. 3.
27. Muller, R. P.; Langlois, J.-M.; Ringnalda, M.; Friesner, R. A.; Goddard, W. A. J. Chem. Phys. 1994, 100, 1226-1235
28. Kendall, R. A.; Apra, E.; Bernholdt, D. E.; Bylaska, E. J.; Dupuis, M.; Fann, G. I.; Harrison, R. J.; Ju, J.; Nichols, J. A.; Nieplocha, J.; Straatsma, T. P.; Windus, T. L.; Wong, A. T. Comput. Phys. Commun. 2000, 128, 260-283
29. NWChem Version 5.1.1, as developed and distributed by Pacific Northwest National Laboratory, P. O. Box 999, Richland, Washington 99352 USA, and funded by the U. S. Department of Energy.
30. DALTON, a molecular electronic structure program, Release 2.0 (2005) see http://www.kjemi.uio.no/software/dalton/dalton.html.
31. MOLPRO, version 2009.1, a package of ab initio programs, Werner, H.-J.; Knowles, P. J.; Lindh, R.; Manby, F. R.; Schütz, M.; et al.
32. Dupuis, M.; Marquez, A.; Davidson, E. R. HONDO 99.6, 1999, based on HONDO 95.3, M. Dupuis, A. Marquez, and E.R. Davidson, Quantum Chemistry Program Exchange (QCPE), Indiana University, Bloomington, IN 47405.
33. Binkley, J. S.; Whiteside, R. A.; Krishnan, R.; Seeger, R.; Defrees, D. J.; Schlegel, H. B.; Topiol, S.; Kahn, L. R.; Pople, J. A. Gaussian 80; Carnegie-Mellon Quantum Chemistry Publishing Unit: Pittsburgh, PA, 1980.
34. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr. ; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98; Gaussian, Inc.: Pittsburgh, PA, 1998.
35. http://www.turbomole.com/.
36. JAGUAR 5.5, Schrodinger, LLC, Portland, Oregon, 2003. www.schrodinger.com.
37. Peterson, M.; Pourier, R. MONSTERGAUSS-92, Department of Chemistry, University of Toronto and Memorial University of Newfoundland, St. John's, Newfoundland, Canada.
38. ACES II is a program product of the Quantum Theory Project, University of Florida. Authors: Stanton, J. F.; Gauss, J.; Watts, J. D.; Nooijen, M.; Oliphant, N.; Perera, S. A.; Szalay, P. G.; Lauderdale, W. J.; Kucharski, S. A.; Gwaltney, S. R.; Beck, S.; Balková Bernholdt, D. E.; Baeck, K. K.; Rozyczko, P.; Sekino, H.; Hober, C.; Bartlett, R. J.
39. Koopmans, T. Physica 1934, 1, 104-113
40. Pastore, M.; Helal, W.; Isti, S. E.; Leininger, T.; Malrieu, J.-P.; Maynau, D.; Angeli, C.; Cimiraglia, R. J. Chem. Phys. 2008, 128, 174102/1-9
41. Farazdel, A.; Dupuis, M.; Clementi, E.; Aviram, A. J. Am. Chem. Soc. 1990, 112, 4206-4214
42. Crawford, T. D.; Schaefer, H. F.; Lee, T. J. J. Chem. Phys. 1996, 105, 1060-1069
43. Knowles, P. J.; Andrews, J. S.; Amos, R. D.; Handy, N. C.; Pople, J. A. Chem. Phys. Lett. 1991, 186, 130-136
44. Lauderdale, W. J.; Stanton, J. F.; Gauss, J.; Watts, J. D.; Bartlett, R. J. Chem. Phys. Lett. 1991, 187, 21-28
45. Nielsen, I. M. B.; Seidl, E. T. J. Comput. Chem. 1995, 16, 1301-1313
46. Lee, T. J.; Rendell, A. P.; Dyall, K. G.; Jayatilaka, D. J. Chem. Phys. 1994, 100, 7400-7409
47. Lee, T. J.; Jayatilaka, D. Chem. Phys. Lett. 1993, 201, 1-10
48. Aikens, C.; Fletcher, G. D.; Schmidt, M. W.; Gordon, M. S. J. Chem. Phys. 2006, 124 014107/1-14
49. Gordon, M. S.; Schmidt, M. W.; Chaban, G. M.; Glaesemann, K. R.; Stevens, W. J.; Gonzalez, C. J. Chem. Phys. 1999, 110, 4199-4207
50. Glaesemann, K. R.; Gordon, M. S.; Nakano, H. Phys. Chem. Chem. Phys. 1999, 1, 967-975
51. Glaesemann, K. R.; Gordon, M. S. J. Chem. Phys. 1999, 110, 6580-6582
52. Glaesemann, K. R.; Fried, L. E. J. Chem. Phys. 2003, 118, 1596-1603
53. Glaesemann, K. R.; Fried, L. E. J. Chem. Phys. 2005, 123 034103/1-7
54. Chaban, G.; Schmidt, M. W.; Gordon, M. S. Theor. Chem. Acc. 1997, 97, 88-95
55. Pulay, P. J. Comput. Chem. 1982, 3, 556-560
56. Bagus, P. S. Phys. Rev. 1965, 139, A619-A634
57. Gilbert, A. T. B.; Besley, N. A.; Gill, P. M. W. J. Phys. Chem. A 2008, 112, 13164-13171
58. Murray, C.; Davidson, E. R. Chem. Phys. Lett. 1991, 187, 451-454
59. Hirao, K. Chem. Phys. Lett. 1992, 196, 397-403
60. Hirao, K. Chem. Phys. Lett. 1993, 201, 59-66
61. Nakano, H.; Hirao, K.; Gordon, M. S. J. Chem. Phys. 1998, 108, 5660-5669
62. Nakano, H. J. Chem. Phys. 1993, 99, 7983-7992
63. Nakano, H. Chem. Phys. Lett. 1993, 207, 372-378
64. Green, S. J. Chem. Phys. 1972, 57, 4694-4698
65. Wood, G. P. F.; Radom, L.; Petersson, G. A.; Barnes, E. C.; Frisch, M. J.; Montgomery, J. A. J. Chem. Phys. 2006, 125 094106/1-16
66. + energy =-92.2165187.
67. + state at 1.32 ± 0.1 eV, so the 3rd IP would be from 4 σ (using Reid's data). The latter two values are term energies, so the entries in this table only approximate the true vertical IP values.
68. Edmiston, C.; Ruedenberg, K. Rev. Mod. Phys. 1963, 35, 457-464
69. Ruedenberg, K.; Schmidt, M. W.; Gilbert, M. M.; Elbert, S. T. Chem. Phys. 1982, 71, 41-49
70. Lu, W. C.; Wang, C. Z.; Schmidt, M. W.; Bytautas, L.; Ho, K. M.; Ruedenberg, K. J. Chem. Phys. 2004, 120, 2638-2651
71. Lu, W. C.; Wang, C. Z.; Schmidt, M. W.; Bytautas, L.; Ho, K. M.; Ruedenberg, K. J. Chem. Phys. 2004, 120, 2629-2637
72. Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules; Van Nostrand Reinhold: New York, 1979; Vol. 4.
73. Hirst, D. M. Mol. Phys. 1994, 82, 359-368
74. Reid, C. J. J. Phys. B: At. Mol. Opt. Phys. 1994, 27, 4749-4763
75. Le Padellec, A.; Mitchell, J. B. A.; Al-Khalili, A.; Danared, H.; Kallberg, A.; Larson, A.; Rosen, S.; af Ugglas, M.; Vikor, L.; Larsson, M. J. Phys. Chem. 1999, 110, 890-901