Analytical Hartree-Fock gradients for periodic systems

International Journal of Quantum Chemistry

Volumn 82, Issue 1, 2001, Pages 1-13

  Doll, K ^a   Saunders, V R ^a   Harrison, N M ^a,b  

^a DARESBURY LABORATORY   (United Kingdom)

^b IMPERIAL COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; COMPUTER SOFTWARE; INTEGRAL EQUATIONS;

HARTREE-FOCK GRADIENTS; SOFTWARE PACKAGE CRYSTAL;

QUANTUM THEORY;

EID: 0035281512     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/1097-461X(2001)82:1<1::AID-QUA1017>3.0.CO;2-W     Document Type: Article

References (41)

1. Pulay, P. Mol Phys 1969, 17, 197.
2. Bratož, S. In Calcul des fonctions d'onde moléculair; Colloq Int C. N. R. S. 1958, 82, 287.
3. Pulay, P. Adv Chem Phys 1987, 69, 241.
4. Pulay, P. In Applications of Electronic Structure Theory; Schaefer III, H. F., Ed.; Plenum: New York, 1977; p. 153.
5. Schlegel, H. B. Adv Chem Phys 1987, 67, 249.
6. Helgaker, T.; Jørgensen, P. Adv Quantum Chem 1988, 19, 183.
7. Teramae, H.; Yamabe, T.; Satoko, C.; Imamura, A. Chem Phys Lett 1983, 101, 149; Teramae, H.; Yamabe, T.; Imamura, A. J Chem Phys 1984, 81, 3564.
8. Teramae, H.; Yamabe, T.; Satoko, C.; Imamura, A. Chem Phys Lett 1983, 101, 149; Teramae, H.; Yamabe, T.; Imamura, A. J Chem Phys 1984, 81, 3564.
9. Kertesz, M. Chem Phys Lett 1984, 106, 443.
10. Suhai, S. Phys Rev B 1983, 27, 3506; Suhai, S. Chem Phys Lett 1983, 96, 619.
11. Suhai, S. Phys Rev B 1983, 27, 3506; Suhai, S. Chem Phys Lett 1983, 96, 619.
12. Sun, J.-Q.; Bartlett, R. J. J Chem Phys 1996, 104, 8553.
13. Hirata, S.; Iwata, S. J Chem Phys 1998, 109, 4147.
14. Hirata, S.; Iwata, S. J Chem Phys 1997, 107, 10075; Hirata, S.; Torii, H.; Tasumi, M. Phys Rev B 1998, 57, 11994; Hirata, S.; Iwata, S. J Chem Phys 1998, 108, 7901; Hirata, S.; Iwata, S. J Phys Chem A 1998, 102, 8426.
15. Hirata, S.; Iwata, S. J Chem Phys 1997, 107, 10075; Hirata, S.; Torii, H.; Tasumi, M. Phys Rev B 1998, 57, 11994; Hirata, S.; Iwata, S. J Chem Phys 1998, 108, 7901; Hirata, S.; Iwata, S. J Phys Chem A 1998, 102, 8426.
16. Hirata, S.; Iwata, S. J Chem Phys 1997, 107, 10075; Hirata, S.; Torii, H.; Tasumi, M. Phys Rev B 1998, 57, 11994; Hirata, S.; Iwata, S. J Chem Phys 1998, 108, 7901; Hirata, S.; Iwata, S. J Phys Chem A 1998, 102, 8426.
17. Hirata, S.; Iwata, S. J Chem Phys 1997, 107, 10075; Hirata, S.; Torii, H.; Tasumi, M. Phys Rev B 1998, 57, 11994; Hirata, S.; Iwata, S. J Chem Phys 1998, 108, 7901; Hirata, S.; Iwata, S. J Phys Chem A 1998, 102, 8426.
18. Hirata, S.; Iwata, S. J Mol Struct THEOCHEM 1998, 451, 121.
19. Jacquemin, D.; André, J.-M.; Champagne, B. J Chem Phys 1999, 111, 5306; J Chem Phys 1999, 111, 5324.
20. Jacquemin, D.; André, J.-M.; Champagne, B. J Chem Phys 1999, 111, 5306; J Chem Phys 1999, 111, 5324.
21. Kudin, K. N.; Scuseria, G. E. Phys Rev B 2000, 61, 16440.
22. Saunders, V. R.; Dovesi, R.; Roetti, C.; Causà, M.; Harrison, N. M.; Orlando, R.; Zicovich-Wilson, C. M. CRYSTAL 98 User's Manual; Theoretical Chemistry Group; University of Torino, 1998.
23. Pisani, C.; Dovesi, R. Int J Quantum Chem 1980, 17, 501; Dovesi, R.; Roetti, C. Int J Quantum Chem 1980, 17, 517.
24. Pisani, C.; Dovesi, R. Int J Quantum Chem 1980, 17, 501; Dovesi, R.; Roetti, C. Int J Quantum Chem 1980, 17, 517.
25. Pisani, C.; Dovesi, R.; Roetti, C. Hartree-Fock Ab Initio Treatment of Crystalline Systems; Berthier, G., et al.; Lecture Notes in Chemistry, Vol. 48; Springer: Berlin, 1988.
26. Saunders, V. R.; Harrison, N. M.; Dovesi, R.; Roetti, C. Electronic Structure Theory: From Molecules to Crystals; in preparation.
27. Saunders, V. R. In Methods in Computational Molecular Physics; Diercksen, G. H. F.; Wilson, S., Eds.; Reidel: Dordrecht, Netherlands, 1984; p. 1.
28. André, J. M.; Gouverneur, L.; Leroy, G. Int J Quantum Chem 1967, 1, 427; Int J Quantum Chem 1967, 1, 451; André, J. M. J Chem Phys 1969, 50, 1536.
29. André, J. M.; Gouverneur, L.; Leroy, G. Int J Quantum Chem 1967, 1, 427; Int J Quantum Chem 1967, 1, 451; André, J. M. J Chem Phys 1969, 50, 1536.
30. André, J. M.; Gouverneur, L.; Leroy, G. Int J Quantum Chem 1967, 1, 427; Int J Quantum Chem 1967, 1, 451; André, J. M. J Chem Phys 1969, 50, 1536.
31. Delhalle, J.; André, J. M.; Demanet, Ch.; Brédas, J. L. Chem Phys Lett 1978, 54, 186.
32. Saunders, V. R.; Freyria-Fava, C.; Dovesi, R.; Roetti, C. Comp Phys Comm 1994, 84, 156.
33. Parry, D. E. Surf Sci 1975, 49, 433; 1976, 54, 195 (Erratum).
34. Ewald, P. P. Ann Phys (Leipzig) 1921, 64, 253.
35. Saunders, V. R.; Freyria-Fava, C.; Dovesi, R.; Salasco, L.; Roetti, C. Mol Phys 1992, 77, 629.
36. McMurchie, L. E.; Davidson, E. R. J Comput Phys 1978, 26, 218.
37. Boys, S. F. Proc Roy Soc A 1950, 200, 542.
38. McWeeny, R. Nature 1950, 166, 21.
39. Dovesi, R.; Pisani, C.; Roetti, C.; Saunders, V. R. Phys Rev B 1983, 28, 5781.
40. Helgaker, T.; Taylor, P. R. Theor Chim Acta 1992, 83, 177.
41. Harris, F. E. In Theoretical Chemistry: Advances and Perspectives, Vol. 1; Eyring, H.; Henderson, D., Eds.; Academic: New York, 1975; p. 147.