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References<br />

1<br />

2<br />

3<br />

4<br />

5<br />

6<br />

7<br />

8<br />

9<br />

C. C. J. Roothaan, Rev. modern Physics 23, 69 (1951).<br />

G. G. Hall, Proc. R. Soc. London, Ser. A 205, 541 (1951).<br />

W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).<br />

J. Koutecky and V. Bonacic, J. Chem. Phys. 55, 2408 (1971); T. Claxton and W. Smith, Theor.<br />

Chim. Acta 22, 399 (1971); W. A. Lathan, L. A. Curtiss, W. J. Hehre et al., Progress in<br />

Physical Organic Chemistry. (Wiley, New York, 1974).<br />

D. H. Sleeman, Theor. Chim. Acta 11, 135 (1968).<br />

J. C. Slater, J. B. Mann, T. M. Wilson et al., Phys. Rev. 184, 672 (1969); A. D. Rabuck and<br />

G. E. Scuseria, J. Chem. Phys. 110, 695 (1999); B. I. Dunlap, Phys. Rev. A 29, 2902 (1984).<br />

R. McWeeny, Proc. R. Soc. London Ser. A 235, 496 (1956).<br />

R. McWeeny, Rev. Mod. Phys. 32, 335 (1960).<br />

R. Fletcher and C. M. Reeves, Comput. J. 7, 149 (1964).<br />

10 I. H. Hillier and V. R. Saunders, Proc. R. Soc. London Ser. A 320, 161 (1970).<br />

11 R. Seeger and J. A. Pople, J. Chem. Phys. 65, 265 (1976).<br />

12 R. N. Camp and H. F. King, J. Chem. Phys. 75, 268 (1981).<br />

13 R. E. Stanton, J. Chem. Phys. 75, 3426 (1981).<br />

14 W. R. Wessel, J. Chem. Phys. 47, 3253 (1967); Douady, Ellinger, Subra et al., J. Chem. Phys.<br />

72, 1452 (1980).<br />

15 G. B. Bacskay, Chem. Phys. 61, 385 (1981).<br />

16 R. Shepard, I. Shavitt, and J. Simons, J. Chem. Phys. 76, 543 (1982).<br />

17 H. J. Aa. Jensen and P. Jørgensen, J. Chem. Phys. 80, 1204 (1984); H. J. Aa. Jensen and H.<br />

Ågren, Chem. Phys. Lett. 110, 140 (1984).<br />

18 X. Li, J. M. Millam, G. E. Scuseria et al., J. Chem. Phys. 119, 7651 (2003); E. Hernández, M.<br />

J. Gillan, and C. M. Goringe, Phys. Rev. B 53, 7147 (1996); J. M. Millam and G. E. Scuseria, J.<br />

Chem. Phys. 106, 5569 (1997); M. Challacombe, J. Chem. Phys. 110, 2332 (1999).<br />

19 A. H. R. Palser and D. E. Manolopoulos, Phys. Rev. B 58, 12704 (1998).<br />

20 C. Ochsenfeld and M. Head-Gordon, Chem. Phys. Lett. 270, 399 (1997).<br />

21 R. W. Nunes and D. Vanderbilt, Phys. Rev. B 50, 17611 (1994); M. S. Daw, Phys. Rev. B 47,<br />

10895 (1993); X. P. Li, R. W. Nunes, and D. Vanderbilt, Phys. Rev. B 47, 10891 (1993).<br />

22 G. Galli and M. Parrinello, Phys. Rev. Lett. 69, 3547 (1992); F. Mauri, G. Galli, and R. Car,<br />

Phys. Rev. B 47, 9973 (1993); W. Kohn, Chem. Phys. Lett. 208, 167 (1993); P. Ordejon, D.<br />

Drabold, M. Grunbach et al., Phys. Rev. B 48, 14646 (1993).<br />

23 T. Helgaker, H. Larsen, J. Olsen et al., Chem. Phys. Lett. 327, 397 (2000).<br />

24 A. D. Daniels and G. E. Scuseria, Phys. Chem. Chem. Phys. 2, 2173 (2000).<br />

25 J. VandeVondele and J. Hutter, J. Chem. Phys. 118, 4365 (2003).<br />

26 J. B. Francisco, J. M. Martínez, and L. Martínez, J. Chem. Phys. 121, 10863 (2004).<br />

27 D. R. Hartree, The calculation of atomic structures. (John Wiley and Sons, Inc., New York,<br />

1957).<br />

28 E. Isaacson and H. B. Keller, Analysis of numerical methods. (Wiley, New York, 1966); C. C. J.<br />

Roothaan and P. S. Bagus, Methods in Computational Physics. (Academic, New York, 1963).<br />

29 N. W. Winter and T. H. Dunning Jr., Chem. Phys. Lett. 8, 169 (1971).<br />

97

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