State-selective optimization of multiconfigurational spin-coupled wavefunctions

Journal of Physics B: Atomic, Molecular and Optical Physics

Volumn 31, Issue 5, 1998, Pages 949-962

  Manby, F R ^a,b   Doggett, G ^a  

^a UNIVERSITY OF YORK   (United Kingdom)

^b UNIVERSITY OF BIRMINGHAM   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

BERYLLIUM; CORRELATION METHODS; ELECTRON ENERGY LEVELS; FUNCTIONS; OPTIMIZATION;

MULTICONFIGURATIONAL SPIN COUPLED WAVEFUNCTIONS;

ATOMIC PHYSICS;

EID: 0032026735     PISSN: 09534075     EISSN: None     Source Type: Journal    
DOI: 10.1088/0953-4075/31/5/006     Document Type: Article

References (75)

1. Madden R P and Codling K 1963 Phys. Rev. Lett. 10 516
2. Cooper J W, Fano U and Pratts F 1963 Phys. Rev. Lett. 10 518
3. Auger P 1925 C. R. Acad. Sci., Paris 180 65 Auger P 1925 J. Physique 6 205 Auger P 1926 C. R. Acad. Sci., Paris 182 773 Auger P 1926 C. R. Acad. Sci., Paris 182 1215 Auger P 1926 Ann. Phys. 6 183
4. Auger P 1925 C. R. Acad. Sci., Paris 180 65 Auger P 1925 J. Physique 6 205 Auger P 1926 C. R. Acad. Sci., Paris 182 773 Auger P 1926 C. R. Acad. Sci., Paris 182 1215 Auger P 1926 Ann. Phys. 6 183
5. Auger P 1925 C. R. Acad. Sci., Paris 180 65 Auger P 1925 J. Physique 6 205 Auger P 1926 C. R. Acad. Sci., Paris 182 773 Auger P 1926 C. R. Acad. Sci., Paris 182 1215 Auger P 1926 Ann. Phys. 6 183
6. Auger P 1925 C. R. Acad. Sci., Paris 180 65 Auger P 1925 J. Physique 6 205 Auger P 1926 C. R. Acad. Sci., Paris 182 773 Auger P 1926 C. R. Acad. Sci., Paris 182 1215 Auger P 1926 Ann. Phys. 6 183
7. Auger P 1925 C. R. Acad. Sci., Paris 180 65 Auger P 1925 J. Physique 6 205 Auger P 1926 C. R. Acad. Sci., Paris 182 773 Auger P 1926 C. R. Acad. Sci., Paris 182 1215 Auger P 1926 Ann. Phys. 6 183
8. Buckman S J and Clark C W 1994 Rev. Mod. Phys. 66 539
9. Schulz M 1995 Int. J. Mod. Phys. B 9 3269
10. Andersen N and Bartschat K 1997 Adv. At. Mol. Opt. Phys. 36 1
11. Domke M, Schulz K, Remmers G and Kaindl G 1996 Phys. Rev. A 53 1424
12. Ghosh A S and Mukherjee T 1996 Can. J. Phys. 74 420
13. Roder J, Ehrhardt H, Pan C, Starace A F, Bray I and Forsa D U 1997 Phys. Rev. Lett. 79 1666
14. Malcherek A W and Briggs J S 1997 J. Phys. B: At. Mol. Opt. Phys. 30 4419
15. Winter H 1997 Phys. Scr. T 72 18
16. Mannervik S 1989 Phys. Scr. 40 28
17. Hartree D R 1927 Proc. Camb. Phil. Soc 24 89
18. Slater J C 1929 Phys. Rev. 34 1293
19. Fock V 1930 Z. Phys. 61 126
20. Hall G 1951 Proc. R. Soc. A 208 328
21. Roothaan C C J 1951 Rev. Mod. Phys. 23 69
22. Mayers D F, Rebelo I and Sharma C S 1973 Can. J. Phys. 51 1701
23. McCurdy C W, Rescigno T N, Davidson E R and Lauderdale J G 1980 J. Chem. Phys. 73 3268
24. Froese Fischer C 1977 The Hartree-Fock Method for Atoms (New York: Wiley)
25. Nicolaides C A 1992 Applied Many-Body Methods in Spectroscopy and Electronic Structure ed D Mukherjee (New York: Plenum) p 233
26. Bentley M 1990 Phys. Rev. A 42 3826
27. Hylleraas E A and Undheim B 1930 Z. Phys. 65 759
28. MacDonald J K L 1933 Phys. Rev. 43 830
29. Hahn Y, O'Malley T F and Spruch L 1962 Phys. Rev. 128 932
30. O'Malley T F and Geltman S 1965 Phys. Rev. 137 A1344
31. Lipsky L and Conneely M J 1976 Phys. Rev. A 14 2193
32. Holøien E 1958 Proc. Phys. Soc. A 71 357 Holøien E 1958 Proc. Phys. Soc. A 72 141
33. Holøien E 1958 Proc. Phys. Soc. A 71 357 Holøien E 1958 Proc. Phys. Soc. A 72 141
34. Macías A 1992 J. Mol. Struct. (Theochem.) 260 143
35. Macías A and Riera A 1992 J. Chem. Phys. 96 2877
36. Riera A 1993 J. Phys. Chem. 97 1558
37. Ho Y K 1983 Phys. Rep. 99 1
38. Bürgers A, Wintgen D and Rost J-N 1995 J. Phys. B. At. Mol. Opt. Phys. 28 3163
39. Fletcher G D, Doggett G and Howard A S 1992 Phys. Rev. A 46 5459
40. Fletcher G D 1993 DPhil Thesis University of York
41. Doggett G and Fletcher G D 1992 J. Mol. Struct. (Theochem.) 260 313
42. Doggett G, Fletcher G D and Manby F R 1993 J. Mol. Struct. 300 191
43. Manby F R, Doggett G and Fletcher G D 1995 J. Mol. Struct. (Theochem.) 343 63
44. Manby F R 1997 DPhil Thesis University of York
45. Manby F R and Doggett G 1997 J. Phys. B: At. Mol. Opt. Phys. 30 3343
46. Jucys A P 1967 Int. J. Quantum Chem. 1 311
47. Gerratt J and Lipscomb W N 1968 Proc. Nat. Acad. Sci. USA 59 332
48. Cooper D L, Gerratt J and Raimondi M 1991 Chem. Rev. 91 929
49. Cooper D L, Gerratt J, Raimondi M, Sironi M and Thorsteinsson T 1993 Theor. Chim. Acta 85 261
50. Li J and Wu W 1994 Theor. Chim. Acta 89 105 Li J 1995 J. Math. Chem. 17 295 Li J 1996 Theor. Chim. Acta 93 35
51. Li J and Wu W 1994 Theor. Chim. Acta 89 105 Li J 1995 J. Math. Chem. 17 295 Li J 1996 Theor. Chim. Acta 93 35
52. Li J and Wu W 1994 Theor. Chim. Acta 89 105 Li J 1995 J. Math. Chem. 17 295 Li J 1996 Theor. Chim. Acta 93 35
53. Friis-Jensen B and Rettrup S 1996 Int. J. Quantum Chem. 60 983
54. Raos G, Astorri L, Raimondi M, Cooper D L, Gerratt J and Karadakov P B 1997 J. Phys. Chem. A 101 2886
55. Thorsteinsson T, Cooper D L, Gerratt J, Karadakov P B and Raimondi M 1996 Theor. Chim. Acta 93 343 Thorsteinsson T and Cooper D L 1996 Theor. Chim. Acta 94 233 Thorsteinsson T, Cooper D L, Gerratt J and Raimondi M 1997 Theor. Chim. Acta 95 131
56. Thorsteinsson T, Cooper D L, Gerratt J, Karadakov P B and Raimondi M 1996 Theor. Chim. Acta 93 343 Thorsteinsson T and Cooper D L 1996 Theor. Chim. Acta 94 233 Thorsteinsson T, Cooper D L, Gerratt J and Raimondi M 1997 Theor. Chim. Acta 95 131
57. Thorsteinsson T, Cooper D L, Gerratt J, Karadakov P B and Raimondi M 1996 Theor. Chim. Acta 93 343 Thorsteinsson T and Cooper D L 1996 Theor. Chim. Acta 94 233 Thorsteinsson T, Cooper D L, Gerratt J and Raimondi M 1997 Theor. Chim. Acta 95 131
58. Cooper D L, Thorsteinsson T and Gerratt J 1997 Int. J. Quantum Chem. 65 439
59. Cooper D L, Thorsteinsson T and Gerratt J 1998 Adv. Quantum Chem. in press
60. Cooper D L, Gerratt J and Raimondi M 1991 Chem. Rev. 91 929
61. Goldman S P 1997 Phys. Rev. Lett. 78 2325
62. Wang P S C 1967 J. Chem. Phys. 47 2229
63. Sinanoǧlu O and Herrick D R 1975 J. Chem. Phys. 62 886 Herrick D R and Sinanoǧlu O 1975 Phys. Rev. A 11 97
64. Sinanoǧlu O and Herrick D R 1975 J. Chem. Phys. 62 886 Herrick D R and Sinanoǧlu O 1975 Phys. Rev. A 11 97
65. Penotti F E 1993 Int. J. Quantum Chem. 46 535
66. Penotti F E 1996 Int. J. Quantum Chem. 59 349
67. Coleman A J 1968 Adv. Quantum Chem. 4 83
68. Pauncz R 1979 Spin Eigenfunctions: Construction and Use (New York: Plenum)
69. Edwards A W F 1987 Pascal's Arithmetical Triangle (London: Griffin)
70. Clementi E and Roetti C 1974 At. Data Nucl. Data Tables 14 177
71. Lindroth E, Persson H, Salomonson S and Mårtensson-Pendrill A M 1992 Phys. Rev. A 45 1493
72. Löwdin P-O 1959 Adv. Chem. Phys. 2 207
73. Bunge C F 1968 Phys. Rev. 168 92
74. Sabelli N and Hinze J 1969 J. Chem. Phys. 50 684
75. Moore C E 1949 Atomic Energy Levels (NBS Circular) vol 1 (Washington, DC: US Govt Printing Office)