Open-shell molecular electronic states from the parametric two-electron reduced-density-matrix method

Journal of Chemical Physics

Volumn 130, Issue 16, 2009, Pages

  DePrince III, A Eugene ^a   Mazziotti, David A ^a  

^a UNIVERSITY OF CHICAGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BARRIER HEIGHTS; BASIS SETS; CONFIGURATION INTERACTION SINGLES; ENERGY GRADIENTS; ISOMERIZATION REACTIONS; MOLECULAR GEOMETRIES; MULTI REFERENCES; N-REPRESENTABILITY; NUCLEAR COORDINATES; OPEN-SHELL MOLECULES; REDUCED DENSITY MATRIXES; RELATIVE ENERGIES; SINGLE-REFERENCE WAVE FUNCTIONS; SINGLET EXCITED STATE; SINGLET STATE; SPIN STATE; TWOELECTRON REDUCED-DENSITY-MATRIX (2-RDM); VERTICAL EXCITATION ENERGIES;

ISOMERIZATION; MOLECULAR ELECTRONICS; SPIN DYNAMICS; SULFUR COMPOUNDS; WAVE FUNCTIONS;

EXCITATION ENERGY;

EID: 65149084149     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3116789     Document Type: Article

References (45)

1. Reduced-Density-Matrix Mechanics: With Application to Many-electron Atoms and Molecules, Advances in Chemical Physics, edited by, D. A. Mazziotti, (Wiley, New York, 2007), Vol. 134.
2. A. J. Coleman, Rev. Mod. Phys. 0034-6861 10.1103/RevModPhys.35.668 35, 668 (1963).
3. C. Garrod and J. Percus, J. Math. Phys. 0022-2488 10.1063/1.1704098 5, 1756 (1964).
4. A. J. Coleman and V. I. Yukalov, Reduced Density Matrices: Coulson's Challenge (Springer-Verlag, New York, 2000).
5. D. A. Mazziotti, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.93.213001 93, 213001 (2004).
6. D. A. Mazziotti, J. Chem. Phys. 0021-9606 10.1063/1.1810134 121, 10957 (2004).
7. D. A. Mazziotti, Phys. Rev. A 1050-2947 10.1103/PhysRevA.74.032501 74, 032501 (2006).
8. D. A. Mazziotti, Acc. Chem. Res. 0001-4842 10.1021/ar050029d 39, 207 (2006).
9. G. Gidofalvi and D. A. Mazziotti, J. Chem. Phys. 0021-9606 10.1063/1.2423008 126, 024105 (2007).
10. Z. Zhao, B. J. Braams, H. Fukuda, M. L. Overton, and J. K. Percus, J. Chem. Phys. 0021-9606 10.1063/1.1636721 120, 2095 (2004).
11. E. Canc̀s, G. Stoltz, and M. J. Lewin, J. Chem. Phys. 0021-9606 10.1063/1.2222358 125, 064101 (2006).
12. D. A. Mazziotti, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.97.143002 97, 143002 (2006).
13. D. A. Mazziotti, Phys. Rev. A 1050-2947 10.1103/PhysRevA.75.022505 75, 022505 (2007).
14. D. A. Mazziotti, J. Phys. Chem. A 1089-5639 10.1021/jp076097u 111, 12635 (2007).
15. D. A. Mazziotti, J. Chem. Phys. 0021-9606 10.1063/1.2723115 126, 184101 (2007).
16. D. A. Mazziotti, Phys. Rev. A 1050-2947 10.1103/PhysRevA.76.052502 76, 052502 (2007).
17. D. A. Mazziotti, J. Phys. Chem. A 1089-5639 10.1021/jp807978a 112, 13684 (2008).
18. C. Valdemoro, L. M. Tel, D. R. Alcoba, and E. Ṕrez-Romero, Theor. Chem. Acc. 1432-881X 10.1007/s00214-007-0337-z 118, 503 (2007).
19. C. Valdemoro, L. M. Tel, E. E. Ṕrez-Romero, and D. R. Alcoba, Int. J. Quantum Chem. 0020-7608 10.1002/qua.21576 108, 1090 (2008).
20. D. A. Mazziotti, Phys. Rev. A 1050-2947 10.1103/PhysRevA.57.4219 57, 4219 (1998).
21. F. Colmenero and C. Valdemoro, Phys. Rev. A 1050-2947 10.1103/PhysRevA.47.979 47, 979 (1993).
22. H. Nakatsuji and K. Yasuda, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.76.1039 76, 1039 (1996).
23. C. Kollmar, J. Chem. Phys. 0021-9606 10.1063/1.2336210 125, 084108 (2006).
24. A. E. DePrince III and D. A. Mazziotti, Phys. Rev. A 1050-2947 10.1103/PhysRevA.76.042501 76, 042501 (2007).
25. A. E. DePrince III, E. Kamarchik, and D. A. Mazziotti, J. Chem. Phys. 0021-9606 10.1063/1.2937454 128, 234103 (2008).
26. A. E. DePrince III and D. A. Mazziotti, J. Phys. Chem. B 1089-5647 10.1021/jp805752f 112, 16158 (2008).
27. D. A. Mazziotti, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.101. 253002 101, 253002 (2008).
28. T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 10.1063/1.456153 90, 1007 (1989).
29. J. N. Murrell and A. A. Derzi, J. Chem. Soc., Faraday Trans. 2 76, 319 (1980).
30. K. A. Peterson, R. C. Mayrhofer, and R. C. Woods, J. Chem. Phys. 0021-9606 10.1063/1.458683 93, 4946 (1990).
31. W. P. Kraemer, P. Jensen, B. O. Roos, and P. R. Bunker, J. Mol. Spectrosc. 0022-2852 10.1016/0022-2852(92)90472-Z 153, 240 (1992).
32. W. Koch, G. Frenking, and H. Schwarz, Naturwiss. 0028-1042 71, 472 (1984).
33. J. M. Steele, The Cauchy-Schwarz Master Class: An Introduction to the Art of Mathematical Inequalities (Cambridge University Press, Cambridge, England, 2004).
34. R. Ahlrichs, P. Scharf, and C. Ehrhardt, J. Chem. Phys. 0021-9606 10.1063/1.448517 82, 890 (1985).
35. F. Wennmohs and F. Neese, Chem. Phys. 0301-0104 10.1016/j.chemphys.2007. 07.001 343, 217 (2008).
36. K. A. Brueckner and V. Wada, Phys. Rev. 103, 1008 (1956). 10.1103/PhysRev.103.1008
37. H. Hellmann, Einführung in die Quantenchemie (Deuticke, Leipzig, 1937), p. 285.
38. R. P. Feynman, Phys. Rev. 56, 340 (1939). 10.1103/PhysRev.56.340
39. R. Fletcher, Practical Methods of Optimization: Unconstrained Optimization (Wiley, New York, 1980), Vol. 1.
40. A. Banerjee, N. Adams, J. Simons, and R. Shepard, J. Phys. Chem. 0022-3654 10.1021/j100247a015 89, 52 (1985).
41. M. J. D. Powell, Math. Program. 0025-5610 10.1007/BF01584071 1, 26 (1971).
42. M. Wloch, J. R. Gour, and P. Piecuch, J. Phys. Chem. A 1089-5639 10.1021/jp072535l 111, 11359 (2007).
43. 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, Jr., J. Comput. Chem. 0192-8651 10.1002/jcc.540141112 14, 1347 (1993).
44. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure (Constants of Diatomic Molecules, Litton, New York, 1979), Vol. IV.
45. CRC Handbook of Chemistry and Physics,edited D. R. Lide, Internet Version 2007, 87 th ed. (Taylor and Francis, Boca Raton, FL, 2007), (http:/ www.hbcpnetbase.com).