Merging two traditional methods: The Hartree-Fock and the Heitler-London and adding density functional correlation corrections

Theoretical Chemistry Accounts

Volumn 118, Issue 3, 2007, Pages 453-471

  Clementi, Enrico ^a   Corongiu, Giorgina ^b  

^a Università dell'Insubria ^*  (Italy)

^b UNIVERSITY OF INSUBRIA   (Italy)

Author keywords

Avoided crossing; Coulomb hole functional; Density functional approximation; DFA; Diatomic homopolar; Diatomic hydrides; Dynamical correlation; Hartree Fock; Heitler London; HF HL; Non dynamical correlation; Reference wavefunction; Serafin Fraga

Indexed keywords

EID: 34548452936     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-007-0336-0     Document Type: Article

References (115)

1. Fraga S and Mulliken RS (1960). Rev Mod Phys 32: 254
2. Mulliken RS (1952). J Phys Chem 56: 295
3. Born M and Oppenheimer JR (1927). J R Ann Phys 84: 457
4. Hund FR (1927). Z Phys 40: 742
5. Mulliken RS (1928). Phys Rev 32: 186
6. Herzberg G (1951) Spectra of diatomic molecules. D. Van Nostrand, Princeton, and references thereby given
7. Heitler W and London F (1927). Z Phys 44: 455
8. Roothaan CCJ (1951). Rev Mod Phys 23: 69
9. Roothaan CCJ (1960). Rev Mod Phys 32: 179
10. Hartree DR (1933) Proc R Soc A 141:269, and references thereby given
11. Fock VZZ (1930). Z Phys 62: 795
12. Hartree DR, Hartree W and Swirles B (1939). Trans R Soc 299: 238
13. Pauling L (1931). J Am Chem Soc 53: 1357
14. Slater JC (1932). Phys Rev 33: 255
15. Wheland GW (1955) Resonance in organic chemistry. Wiley, New York, and references thereby given
16. Bobrowic FB, Goddard WA (1977) In: Shafer HF III (ed). Methods of electronic structure theory. Plenum, New York p 79
17. Cooper DL, Gerrat J, Raimondi M (1990) Valence bond theory and chemical structure. In: Klein DJ, Trinajstic N (eds) Elsevier, Amsterdam, p 287
18. Gerrat J and Raimondi M (1980). Proc R Soc London A 371: 525
19. Brändas EJ, Kryachko ES (2003). Fundamental work of quantum chemistry. Kluwer, Boston
20. Dykstra CE, Frenking G, Kim KS, Scuseria GE (2005). Theory and applications of computational chemistry: the first 40 years. Elsevier, Amsterdam
21. Veillard A and Clementi E (1969). J Chem Phys 44: 455
22. Andersson K, Malmqvist PA and Roos BO (1992). J Chem Phys 96: 1218
23. Helgaker T, Jensen H Ja Aa, Jørgensen P, Olsen J, Ruud K, Ågren H, Anderson T, Bak KL, Bakken V, Christiansen O, Dahle P, Dalskov EK, Enevoldsen T, Fernandez B, Heiberg H, Hettema H, Jonsson D, Kirpekar S, Kobayashi R, Koch H, Mikkelsen KV, Norman P, Packer MJ, Saue T, Taylor PR, Vahtras O (1997) DALTON, an ab initio electronic structure program, Release 1.0
24. Shavitt I (1963). Methods of computational physics vol 2. Academic, New York
25. Wigner E (1934). Phys Rev 46: 1002
26. Gombas P (1949). Die statistische theorie des atoms und hire Anwendungen. Springer, Wien
27. Gombas P (1967). Pseudopotential. Springer, New Yok
28. Gombas P (1961). Acta Phys 13: 233
29. Gombas P (1962). Acta Phys 14: 83
30. Clementi E (1965). IBM J Res Dev 9: 2
31. Clementi E (1965) Tables of atomic functions. IBM J Res Dev 9:2 (supplement)
32. Clementi E (1963). J Chem Phys 38: 2248
33. Clementi E (1963). J Chem Phys 39: 175
34. Clementi E (1965). J Chem Phys 42: 2783
35. Davies DR, Clementi E (1965) IBMOL: computation of wave-functions for molecules of general geometry. IBM Res Lab December
36. Clementi E (1972) Proc Nat Acad Sci USA 69:2942, and reference thereby given
37. Hohenberg P and Kohn W (1964). Phys Rev B 136: 864
38. Thomas LH (1927). Proc Camb Phil Soc 23: 542
39. Fermi E (1928). Z Phys 48: 73
40. Golden S (1960). Rev Mod Phys 32: 322
41. Clementi E, Corongiu G (2003) In: Kryachko ES, Brandas EJ (eds) Fundamental aspects in quantum chemistry. Kluwer, Dordrecht, p 601
42. Slater JC and Jonhson KH (1972). Phys Rev B 5: 844
43. Slater JC (1951). Phys Rev 81: 385
44. Hermann F, Skillman S (1963) Atomic structure calculations. Prentice-Hall, New York, and references thereby given
45. Kohn W and Sham LJ (1965). Phys Rev A 140: 1133
46. Parr RG and Yang W (1985). Density functional theory of atoms and molecules. Oxford University Press, Oxford
47. Delley B (1990). J Chem Phys 92: 508
48. St-Amant A and Salahub DR (1990). Chem Phys Lett 169: 387
49. Møller C and Plesset MS (1934). Phys Rev 46: 618
50. Paldus J, see [20], Chap 7, p 115
51. Bartlett RJ, see [20], Chap 42, p 1191
52. Roos BO, see [20], Chap 25, p 725
53. Thiel W, see [20], Chap 2, p 559
54. Allinger N-L, Ghen KS and Lii JH (1996). J Comp Chem 17: 642
55. Pariser R and Parr RG (1953). J Chem Phys 21: 466
56. Chakravorty S and Clementi E (1989). Phys Rev A 39: 2290
57. Clementi E and Corongiu G (1997). Int J Quantum Chem 62: 572
58. Clementi E and Hofmann DW (1994). Int J Quantum Chem 52: 849
59. Clementi E and Corongiu G (1998). Chem Phys Lett 282: 335
60. Lie GC and Clementi E (1974). J Chem Phys 60: 1275
61. Lie GC and Clementi E (1974). J Chem Phys 60: 1288
62. Pisani L, Clementi E (1995) J Chem Phys 103:9321, and references thereby given
63. Coulson CA (1960). Rev Mod Phys 32: 160
64. Hirschfelder JO, Curtiss CF, Byron Bird R (1954) Molecular theory of gases and liquids. Wiley, New York, p 932
65. Hellmann H (1937). Quantenchemie. Leipzig, Deuticke
66. Feynman RP (1939). Phys Rev 56: 349
67. Fernandez Rico JF, Lopez R, Ema I and Ramirez G (2002). J Chem Phys 116: 1788
68. Corongiu G (2005). Int J Quantum Chem 105: 831
69. Corongiu G (2006). J Phys Chem A 110: 11584
70. Corongiu G (2007) J Phys Chem (in press)
71. Corongiu G (2007) submitted
72. Pauncz R (1995). The symmetric group in quantum chemistry. CRC Press, Boca Raton
73. Löwdin P-O (1955). Phys Rev 97: 1474
74. Prosser F and Hagstrom S (1968). J Chem Phys 48: 4807
75. Linpack, Linear algebra mathematical library. Available from http://www.nist.gov
76. Löwdin P-O (1959). Adv Chem Phys 2: 207
77. Clementi E (1962). J Chem Phys 36: 33
78. Sinanoglu O (1962). J Chem Phys 36: 706
79. Sinanoglu O (1964). Adv Chem Phys 6: 305
80. Veillard A and Clementi E (1969). J Chem Phys 44: 3050
81. Corongiu G (2007) sp degeneracy of second row atom and ions with gaussian basis sets (unpublished)
82. Huber KP and Herzberg G (1979). Molecular spectra and molecular structure IV. Constants of Diatomic Molecules. Van Nostrand Reinhold, New York
83. Kołos W, Szalewicz K and Monkhorst HJ (1986). J Chem Phys 84: 3278
84. Gengenbach R, Hahn Ch and Toennies JP (1973). Phys Rev A 7: 98
85. Colin R, Dreze C and Steinhauer M (1983). Can J Phys 61: 641
86. Persico M (1994). Mol Phys 81: 1463
87. Hofzumahus A and Stuhl F (1985). J Chem Phys 82: 5519
88. Zemke WT, Stwalley WC, Coxon JA and Hajigeorgiou PG (1991). Chem Phys Lett 177: 41
89. Kaledin LA, Kaledin AL, Heaven MC and Bondybey VE (1999). Theochem 177: 461
90. Hiberty PC, Humbel S, Byrman CP and van Lenthe JH (1994). J Chem Phys 101: 5969
91. Majorana E (1931). Rend Acc Lincei 13: 58
92. Wigner E and Wittmer EE (1928). Z Phys 51: 859
93. Mulliken RS (1932). Rev Mod Phys 4: 1
94. Clementi E, Kraemer W and Salez C (1970). J Chem Phys 53: 125
95. Clementi E and Corongiu G (2005). Int J Quantum Chem 105: 709
96. Chakravorty SJ and Davidson ER (1996). J Phys Chem 100: 6167
97. Pines D (1955). Solid State Phys 1: 375
98. Pines D (1961). The many-body problem. W. A. Benjamin, New York
99. Gell-Mann M and Brueckner KA (1957). Phys Rev 106: 34
100. Brueckner KA, Ma S (1967) Institute for Rad. Phys. Document IRPA 67-150, (June 1967). University of California, La Jolla, California
101. Clementi E and Roetti C (1974). Roothaan-Hartree-Fock wavefunctions, Special Issue of atomic data and nuclear data tables. Academic, New York
102. Clementi E (1964) Philadelphia, APS meeting, April 1964, Presentation
103. Clementi E (1964) Presentation at the Gordon Research Conference, Theoretical Chemistry Section, June 1964
104. Clementi E, Kistenmacher H and Popkie H (1973). J Chem Phys 58: 4699
105. Clementi E, Corongiu G, Stradella OG (1991) In: Clementi E (ed) Density functionals for molecules. MOTECC 1991, ESCOM, Leiden, Chap 8
106. Löwdin P-O (1955). Phys Rev 97: 1474
107. Bender CF and Davidson ER (1966). J Phys Chem 70: 2675
108. Thulstrup EW and Öhrn Y (1972). J Chem Phys 57: 3716
109. Bagus PS, Moser CM, Goethals P and Verhagen GJ (1973). Chem Phys 58: 1886
110. Pauncz R (1967). Alternant molecular orbitals method. Saunders, Philadelphia
111. Fernandez Rico JF, Lopez R, Ema I and Ramirez G (2004). J Comp Chem 25: 1987
112. Hylleraas EAZ (1928). Phys 48: 469
113. Largo-Cabrerizo A, Urdaneta C, Lie GC and Clementi E (1987). Int J Quantum Chem 21: 677
114. Frye D, Preiskorn A, Lie GC and Clementi E (1990). J Chem Phys 92: 4948
115. Preiskorn A, Frye D, Lie GC, Clementi E (1991) In: Clementi E (ed) MOTECC- 91, ESCOM Leiden, 1991. Chap 13, p 535