Atomic and Molecular Applications of the Multireference Coupled-Cluster Method

  • Uzi Kaldor
Part of the Lecture Notes in Chemistry book series (LNC, volume 52)


The application of the open-shell coupled-cluster method to the evaluation of electronic transition energies in atomic and molecular systems is described. Examples are given for ionization potentials, electron affinities, and excitation energies. The problem of model (P) space structure and intruder states is discussed, with the 2p2(1S) state of Be as an example. Potential functions for Li2 and Na2 excited states are presented as examples for applications requiring incomplete model spaces. The path for the protonation/deprotonation reaction \({\text{NH}}_3 + {\text{H}}^ + \rightleftarrows {\text{NH}}_4^ +\) is calculated.


Ionization Potential Model Space Electron Affinity Excitation Amplitude Alkali Atom 
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  1. 1.
    Hubbard J (1957) Proc Roy Soc (London) A240:539.Google Scholar
  2. Hubbard J (1958) Proc Roy Soc (London) A243:336.Google Scholar
  3. 2.
    Coester F (1958) Nucl Phys 7:421CrossRefGoogle Scholar
  4. Coester F, Kümmel H (1960) Nucl Phys 17:477.CrossRefGoogle Scholar
  5. Kümmel H, Lührmann KH, Zabolitzky JG (1978) Phys Rept 36:1.CrossRefGoogle Scholar
  6. 3.
    Cizek J (1966) J Chem Phys 45:4256.CrossRefGoogle Scholar
  7. Cizek J (1969) Advan Chem Phys 14:35.CrossRefGoogle Scholar
  8. 4.
    Paldus J, Cizek J, Shavitt I (1972) Phys Rev A 5:50.CrossRefGoogle Scholar
  9. Paldus J (1977) J Chem Phys 67:303.CrossRefGoogle Scholar
  10. Adams BG, Paldus J (1979) Phys Rev A 20:1.CrossRefGoogle Scholar
  11. 5.
    Harris FE (1977) Intern J Quantum Chem S11:403.Google Scholar
  12. 6.
    Monkhorst HJ (1977) Intern J Quantum Chem S11:421.Google Scholar
  13. 7.
    Paldus J, Cizek J, Saute M, Laforgue A (1978) Phys Rev A 17:805.CrossRefGoogle Scholar
  14. Saute M, Paldus J, Cizek J (1979) Intern J Quantum Chem 15:463.CrossRefGoogle Scholar
  15. 8.
    Mukherjee D, Moitra RK, Mukhopadhyay A (1975) Pramana 4:247.CrossRefGoogle Scholar
  16. Mukherjee D, Moitra RK, Mukhopadhyay A (1975) Mol Phys 30:1861.CrossRefGoogle Scholar
  17. Mukhopadhyay A, Moitra RK, Mukherjee D (1979) J Phys B 12:1.CrossRefGoogle Scholar
  18. Mukherjee D, Mukherjee PK (1979) Chem Phys 39:325.CrossRefGoogle Scholar
  19. Adnan SS, Bhattacharyya S, Mukherjee D (1980) Mol Phys 39:519.CrossRefGoogle Scholar
  20. Adnan SS, Bhattacharyya S, Mukherjee D (1981) Chem Phys Lett 85:204.CrossRefGoogle Scholar
  21. 9.
    Offerman R, Ey W, Kümmel H (1976) Nucl Phys A273:349.Google Scholar
  22. Offerman R (1976) Nucl Phys A273:368.Google Scholar
  23. Ey W (1978) Nucl Phys A296:189.Google Scholar
  24. 10.
    Lindgren I (1978) Intern J Quantum Chem S12:33.Google Scholar
  25. Salomonson S, Lindgren I, Martensson AM (1980) Physica Scripta 21:351.CrossRefGoogle Scholar
  26. Lindgren I, Morrison J (1982) Atomic Many-Body Theory, Springer, Berlin.CrossRefGoogle Scholar
  27. 11.
    Lindgren I (1985) Physica Scripta 32:291, 32:611.CrossRefGoogle Scholar
  28. 12.
    Nakatsuji H (1978) Chem Phys Lett 59:362.CrossRefGoogle Scholar
  29. Nakatsuji H (1979) ibid 67:329.CrossRefGoogle Scholar
  30. Nakatsuji H (1983) Chem Phys 75:425 76:283.CrossRefGoogle Scholar
  31. Nakatsuji H (1984) J Chem Phys 80:3703.CrossRefGoogle Scholar
  32. Nakatsuji H (1985) ibid 83:713.CrossRefGoogle Scholar
  33. 13.
    Reitz H, Kutzelnigg W (1979) Chem Phys Lett 66:111.CrossRefGoogle Scholar
  34. Kutzelnigg W (1981) J Chem Phys 77:3081.CrossRefGoogle Scholar
  35. Kutzelnigg W (1984) ibid 80:822.CrossRefGoogle Scholar
  36. 14.
    Jeziorski B, Monkhorst HJ (1981) Phys Rev A 24:1668.CrossRefGoogle Scholar
  37. Stolarczyk LZ, Monkhorst HJ (1985) Phys Rev A 32:725.CrossRefGoogle Scholar
  38. Stolarczyk LZ, Monkhorst HJ (1985) Phys Rev A 32:743.CrossRefGoogle Scholar
  39. 15.
    Banerjee A, Simons J (1981) Intern J Quantum Chem 19:207.CrossRefGoogle Scholar
  40. 16.
    Kvasnicka V (1981) Chem Phys Lett 79:89.CrossRefGoogle Scholar
  41. 17.
    Haque A, Mukherjee D (1984) J Chem Phys 80:5058.CrossRefGoogle Scholar
  42. Haque A, Mukherjee D (1984) Pramana 23:651.CrossRefGoogle Scholar
  43. 18.
    Westhaus P (1973) Int J Quantum Chem S7:463.Google Scholar
  44. Westhaus P, Bradford EG, Hall D (1975) J Chem Phys 62:1607.CrossRefGoogle Scholar
  45. 19.
    Shavitt I, Redmon LT (1980) J Chem Phys 73:5711.CrossRefGoogle Scholar
  46. 20.
    Redmon LT, Bartlett RJ (1972) J Chem Phys 76:1938.CrossRefGoogle Scholar
  47. 21.
    Arponen J (1983) Ann Phys (NY) 151:311.CrossRefGoogle Scholar
  48. 22.
    Tanaka K, Terashima H (1984) Chem Phys Lett 106:558.CrossRefGoogle Scholar
  49. 23.
    Haque A, Kaldor U (1985) Chem Phys Lett 117:347.CrossRefGoogle Scholar
  50. 24.
    Haque A, Kaldor U (1985) Chem Phys Lett 120:261.CrossRefGoogle Scholar
  51. 25.
    Kaldor U (1987) J Comput Chem 8:448.CrossRefGoogle Scholar
  52. 26.
    Kaldor U (1987) J Chem Phys 87:4693.CrossRefGoogle Scholar
  53. 27.
    Haque A, Kaldor U (1986) Intern J Quantum Chem 29:425.CrossRefGoogle Scholar
  54. 28.
    Kaldor U, Haque A (1986) Chem Phys Lett 128:45.CrossRefGoogle Scholar
  55. 29.
    Kaldor U (1986) Intern J Quantum Chem S20:445.CrossRefGoogle Scholar
  56. 30.
    Kaldor U (1987) J Chem Phys 87:467.CrossRefGoogle Scholar
  57. 31.
    Pal S, Rittby M, Bartlett RJ, Sinha D, Mukherjee D (1987) Chem Phys Lett 137:273.CrossRefGoogle Scholar
  58. Pal S, Rittby M, Bartlett RJ, Sinha D, Mukherjee D (1988) J Chem Phys 88:4357.CrossRefGoogle Scholar
  59. 32.
    Brandow BH (1967) Rev Mod Phys 39:771.CrossRefGoogle Scholar
  60. 33.
    Hose G, Kaldor U (1979) J Phys B 12:3827.CrossRefGoogle Scholar
  61. 34.
    Schucan TH, Weidenmüller HA (1972) Ann Phys (NY) 73:108.CrossRefGoogle Scholar
  62. Schucan TH, Weidenmüller HA (1973) Ann Phys (NY) 76:483.CrossRefGoogle Scholar
  63. 35.
    Iwata S, Freed KF (1974) J Chem Phys 61:1500.CrossRefGoogle Scholar
  64. Freed KF (1977) in: Segal GA (ed) Modern Theoretical Chemistry, Plenum, New York.Google Scholar
  65. Sung H, Freed KF, Herman MF, Yeager DL (1980) J Chem Phys 72:4158.CrossRefGoogle Scholar
  66. Sheppard MG, Freed KF (1981) J Chem Phys 75:4525.CrossRefGoogle Scholar
  67. 36.
    Hose G, Kaldor U (1980) Phys Scr 21:357.CrossRefGoogle Scholar
  68. Hose G, Kaldor U (1981) Chem Phys 63:165.CrossRefGoogle Scholar
  69. Hose G, Kaldor U (1982) J Phys Chem 86:2133.CrossRefGoogle Scholar
  70. Hose G, Kaldor U (1984) Phys Rev A 30:2932.CrossRefGoogle Scholar
  71. Kaldor U (1984) J Chem Phys 81:2406.CrossRefGoogle Scholar
  72. 37.
    Mukherjee D (1986) Chem Phys Lett 125:207; (1986) Intern J Quantum Chem S20:409.CrossRefGoogle Scholar
  73. 38.
    Lindgren I, Mukherjee D (1987) Phys Rep 151:93.CrossRefGoogle Scholar
  74. 39.
    Kutzelnigg W, Mukherjee D, Koch S (1987) J Chem Phys 87:5902.CrossRefGoogle Scholar
  75. Mukherjee D, Kutzelnigg W, Koch S (1987) J Chem Phys 87:5911.CrossRefGoogle Scholar
  76. 40.
    Sinha D, Mukhopadhyay S, Mukherjee D (1986) Chem Phys Lett 129:369.CrossRefGoogle Scholar
  77. 41.
    Kaldor U, Ben-Shlomo S (1988) in: Naaman R, Vager Z (eds) The Structure of Small Molecules and Ions, Plenum, New York.Google Scholar
  78. 42.
    U Kaldor (1989) in: Mukherjee D (ed) Aspects of Many-Body Effects in Molecules and Extended systems, Springer Verlag, Berlin.Google Scholar
  79. 43.
    Ben-Shlomo S, Kaldor U (1988) J Chem Phys 89:956.CrossRefGoogle Scholar
  80. 44.
    Kaldor U (1989) submitted to J Chem Phys.Google Scholar
  81. 45.
    Kaldor U unpublished.Google Scholar
  82. 46.
    Kaldor U, Roszak S, Hariharan PC, Kaufman JJ (1989) submitted to J Chem Phys.Google Scholar
  83. 47.
    Kaldor U (1988) Phys Rev A 38:6013.CrossRefGoogle Scholar
  84. 48.
    Edlen B (1979) Phys Scr 20:129.CrossRefGoogle Scholar
  85. Johansson L (1962) Arkiv Phys 23:119.Google Scholar
  86. Johansson L (1974) Phys Scr 10:236.CrossRefGoogle Scholar
  87. 49.
    Moore CE (1949) Atomic Energy Levels, NBS Circular 467.Google Scholar
  88. Bashkin S, Stoner JO (1975) Atomic Energy Levels and Grotrian Diagrams, North Holland, Amsterdam, vol I.Google Scholar
  89. (1978) Addenda. The (2p2)1S level given in these compilations is in error.Google Scholar
  90. 50.
    Weiss AW (1972) Phys Rev A 6:1261.CrossRefGoogle Scholar
  91. Hibbert A (1973) J Phys B 6:L127.CrossRefGoogle Scholar
  92. 51.
    Krishnan R, Binkley JS, Seeger R, Pople JA (1980) J Chem Phys 72:650.CrossRefGoogle Scholar
  93. 52.
    Purvis GD, Bartlett RJ (1981) J Chem Phys 75:1284.CrossRefGoogle Scholar
  94. 53.
    Walch SP, Bauschlicher CW, Siegbahn PEM, Partridge H (1982) Chem Phys Lett 92:54.CrossRefGoogle Scholar
  95. Partridge H, Dixon PA, Walch SP, Bauschlicher CW, Gole JL (1983) J Chem Phys 79:1859.CrossRefGoogle Scholar
  96. Partridge H, Bauschlicher CW, Walch SP, Liu B (1983) J Chem Phys 79:1866.CrossRefGoogle Scholar
  97. 54.
    Primas H (1965) in: Sinanoglu O (ed), Modern Quantum Chemistry, Academic Press, New-York, Vol 2.Google Scholar
  98. 55.
    Hotop H, Lineberger WC (1975) J Phys Chem Ref Data 4:539.CrossRefGoogle Scholar
  99. 56.
    Kusch P, Hessel MM (1977) J Chem Phys 67:586.CrossRefGoogle Scholar
  100. Hessel MM, Vidal CR (1979) J Chem Phys 70:4439.CrossRefGoogle Scholar
  101. Bernheim RA, Gold LP, Kelly PB, Tipton T, Veirs DK (1982) J Chem Phys 76:57.CrossRefGoogle Scholar
  102. Verges J, Bacis R, Barakat B, Carrot P, Churassy S, Crozet P (1983) Chem Phys Lett 98:203.CrossRefGoogle Scholar
  103. 57.
    Schmidt-Mink I, Müller W, Meyer W (1985) Chem Phys 92:263.CrossRefGoogle Scholar
  104. 58.
    Jeung G (1983) J Phys B 16:4289.CrossRefGoogle Scholar
  105. 59.
    Kusch P, Hessel MM (1975) J Chem Phys 68:2591.CrossRefGoogle Scholar
  106. Kaminsky ME (1977) J Chem Phys 66:4951.CrossRefGoogle Scholar
  107. Kusch P, Hessel MM (1978) J Chem Phys 68:2591.CrossRefGoogle Scholar
  108. Demtröder W and Stock M (1975) J Mol Spectr 55:476CrossRefGoogle Scholar
  109. Verges J, Effantin C, D’Incan J, Topouzkhanian A, Barrow RF (1983) Chem Phys Lett 94:1.CrossRefGoogle Scholar
  110. Verma KK, Bahns JT, Rajaei-Rizi AR, Stwalley WC, Zemke WT (1983) J Chem Phys 78:3599.CrossRefGoogle Scholar
  111. 60.
    Huzinaga S (1965) J Chem Phys 42:1293.CrossRefGoogle Scholar
  112. Dunning TH (1971) J Chem Phys 55:3958.CrossRefGoogle Scholar
  113. 61.
    Urban M, Kellö V, Carsky P (1977) Theor Chim Acta 45:205.Google Scholar
  114. 62.
    Buenker RJ, Peyerimhoff SD, Butscher W (1978) Mol Phys 35:771.CrossRefGoogle Scholar
  115. Buenker RJ (1982) in: Studies in Physical and Theoretical Chemistry, Carbo R (ed) 21:17, Elsevier Scientific Publishing Co. AmsterdamGoogle Scholar
  116. Buenker RJ (1980) in: Proceedings of Workshop on Quantum Chemistry and Molecular Physics, Wollongong, Australia; Buenker RJ, Phillips RA.Google Scholar
  117. Buenker RJ (1985) J Mol Struct (Theochem) 123:291.CrossRefGoogle Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 1989

Authors and Affiliations

  • Uzi Kaldor
    • 1
  1. 1.School of ChemistryTel Aviv UniversityTel AvivIsrael

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