Integral approximations in ab initio, electron propagator calculations

Journal of Chemical Physics

Volumn 131, Issue 12, 2009, Pages

  Flores Moreno, Roberto ^a,b   Ortiz, J V ^a  

^a AUBURN UNIVERSITY   (United States)

^b DEPARTAMENTO DE FÍSICA   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ARITHMETIC OPERATIONS; CONVENTIONAL TECHNIQUES; ELECTRON PROPAGATORS; INTEGRAL APPROXIMATION; INTEGRAL EVALUATION; INTEGRAL TRANSFORMATIONS; QUASI PARTICLES; REPULSION INTEGRALS; SELF ENERGY; STORAGE REQUIREMENTS; VIRTUAL ORBITALS;

INTEGRAL EQUATIONS;

MOLECULAR ORBITALS;

EID: 70349620955     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3238243     Document Type: Article

References (46)

1. J. Linderberg and Y. Öhrn, Propagators in Quantum Chemistry, 2nd ed. (Wiley-Interscience, Hoboken, New Jersey, 2004).
2. P. Jørgensen and J. Simons, Second-Quantization Based Methods in Quantum Chemistry (Academic, New York, 1981).
3. W. von Niessen, J. Schirmer, and L. S. Cederbaum, Comput. Phys. Rep. 0167-7977 1, 57 (1984). 10.1016/0167-7977(84)90002-9
4. M. F. Herman, K. F. Freed, and D. L. Yeager, Adv. Chem. Phys. 0065-2385 48, 1 (1981). 10.1002/9780470142684.ch1
5. J. V. Ortiz, Adv. Quantum Chem. 0065-3276 35, 33 (1999). 10.1016/S0065-3276(08)60454-2
6. T. Koopmans, Physica 1, 104 (1933). 10.1016/S0031-8914(34)90011-2 0031-8914
7. D. R. Hartree, Proc. Cambridge Philos. Soc. 0068-6735 24, 328 (1928). 10.1017/S0305004100015851
8. V. A. Fock, Z. Phys. 0044-3328 15, 126 (1930).
9. J. V. Ortiz, in Computational Chemistry: Reviews of Current Trends, edited by, J. Leszczynski, (World Scientific, Singapore, 1997).
10. J. V. Ortiz, V. G. Zakrzewski, and O. Dolgounitcheva, in Conceptual Perspectives in Quantum Chemistry, edited by, J. -L. Calais, and, E. S. Kryachko, (Kluwer, Dordrecht, 1997).
11. A. M. Ferreira, G. Seabra, O. Dolgounitcheva, V. G. Zakrzewski, and J. V. Ortiz, in Quantum-Mechanical Prediction of Thermochemical Data, edited by, J. Cioslowski, (Kluwer, Dordrecht, 2001).
12. R. Flores-Moreno, V. G. Zakrzewski, and J. V. Ortiz, J. Chem. Phys. 0021-9606 127, 134106 (2007). 10.1063/1.2784638 (Pubitemid 47531601)
13. V. G. Zakrzewski and J. V. Ortiz, Int. J. Quantum Chem., Quantum Chem. Symp. 0161-3642 28, 23 (1994). 10.1002/qua.560520806
14. V. G. Zakrzewski and J. V. Ortiz, Int. J. Quantum Chem. 0020-7608 53, 583 (1995). 10.1002/qua.560530602
15. R. Flores-Moreno and J. V. Ortiz, J. Chem. Phys. 0021-9606 128, 164105 (2008). 10.1063/1.2902288 (Pubitemid 351620496)
16. O. Dolgounitcheva, R. Flores-Moreno, V. G. Zakrzewski, and J. V. Ortiz, Int. J. Quantum Chem. 0020-7608 108, 2862 (2008). 10.1002/qua.21821
17. N. H. F. Beebe and J. Linderberg, Int. J. Quantum Chem. 0020-7608 12, 683 (1977). 10.1002/qua.560120408
18. J. L. Whitten, J. Chem. Phys. 0021-9606 58, 4496 (1973) 10.1063/1.1679012; J. W. Mintmire, Int. J. Quantum Chem. 0020-7608 13, 163 (1979); B. I. Dunlap, J. W. D. Connolly, and J. R. Sabin, J. Chem. Phys. 0021-9606 71, 4993 (1979) 10.1063/1.438313; J. W. Mintmire and B. I. Dunlap, Phys. Rev. A 1050-2947 25, 88 (1982). 10.1103/PhysRevA.25.88
19. M. Feyereisen, G. Fitzgerald, and A. Komornicki, Chem. Phys. Lett. 0009-2614 208, 359 (1993) 10.1016/0009-2614(93)87156-W; O. Vahtras, J. Almlöf, and M. W. Feyereisen, Chem. Phys. Lett. 0009-2614 213, 514 (1993). 10.1016/0009-2614(93)89151-7
20. F. Aquilante, T. B. Pedersen, and R. Lindh, J. Chem. Phys. 0021-9606 126, 194106 (2007). 10.1063/1.2736701 (Pubitemid 46795426)
21. F. Aquilante, R. Lindh, and T. B. Pedersen, J. Chem. Phys. 0021-9606 127, 114107 (2007). 10.1063/1.2777146 (Pubitemid 47461994)
22. F. Aquilante and T. B. Pedersen, Chem. Phys. Lett. 0009-2614 449, 354 (2007). 10.1016/j.cplett.2007.10.087 (Pubitemid 350160618)
23. I. Røeggen and T. Johansen, J. Chem. Phys. 0021-9606 128, 194107 (2008). 10.1063/1.2925269 (Pubitemid 351733969)
24. F. Aquilante, T. B. Pedersen, R. Lindh, B. O. Roos, A. Sánchez de Merás, and H. Koch, J. Chem. Phys. 0021-9606 129, 024113 (2008). 10.1063/1.2953696
25. L. Boman, H. Koch, and A. Sánchez de Merás, J. Chem. Phys. 0021-9606 129, 134107 (2008). 10.1063/1.2988315
26. F. Aquilante, L. Gagliardi, T. B. Pedesen, and R. Lindh, J. Chem. Phys. 0021-9606 130, 154107 (2009). 10.1063/1.3116784
27. J. Zienau, L. Clin, B. Doser, and C. Ochsenfeld, J. Chem. Phys. 0021-9606 130, 204112 (2009). 10.1063/1.3142592
28. F. Weigend, M. Kattannek, and R. Ahlrichs, J. Chem. Phys. 0021-9606 130, 164106 (2009). 10.1063/1.3116103
29. A. M. Köster, P. Calaminici, M. E. Casida, V. D. Domínguez, R. Flores-Moreno, G. Geudtner, A. Goursot, T. Heine, A. Ipatov, F. Janetzko, J. M. del Campo, S. Patchkovskii, J. U. Reveles, A. M. Vela, B. Zúniga, and D. R. Salahub, deMon2k, the International deMon Developers Community, Ḿxico, 2008.
30. Y. Shigeta, A. M. Ferreira, V. G. Zakrzewski, and J. V. Ortiz, Int. J. Quantum Chem. 0020-7608 85, 411 (2001). 10.1002/qua.1543 (Pubitemid 33105791)
31. J. V. Ortiz, J. Chem. Phys. 0021-9606 104, 7599 (1996). 10.1063/1.471468
32. A. Szabo and N. S. Ortlund, Modern Quantum Chemistry (Dover, Mineola, New York, 1996).
33. A. P. Rendell and T. J. Lee, J. Chem. Phys. 0021-9606 101, 400 (1994). 10.1063/1.468148
34. J. Andzelm, E. Radzio, and D. R. Salahub, J. Comput. Chem. 0192-8651 6, 520 (1985). 10.1002/jcc.540060604
35. J. Andzelm, N. Russo, and D. R. Salahub, J. Chem. Phys. 0021-9606 87, 6562 (1987). 10.1063/1.453441
36. P. Calaminici, R. Flores-Moreno, and A. M. Köster, Comput. Lett. 1, 164 (2005). 10.1163/157404005776611420 1574-0404
37. P. Calaminici, F. Janetzko, A. M. Köster, R. Mejía-Olvera, and B. Zúniga-Gutírrez, J. Chem. Phys. 0021-9606 126, 044108 (2007). 10.1063/1.2431643 (Pubitemid 46372682)
38. S. Hamel, M. E. Casida, and D. R. Salahub, J. Chem. Phys. 0021-9606 114, 7342 (2001). 10.1063/1.1358865 (Pubitemid 32517352)
39. A. M. Köster, J. Chem. Phys. 0021-9606 104, 4114 (1996). 10.1063/1.471224
40. A. M. Köster, J. Chem. Phys. 0021-9606 118, 9943 (2003). 10.1063/1.1571519
41. T. H. Dunning, J. Chem. Phys. 0021-9606 90, 1007 (1989). 10.1063/1.456153
42. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 0021-9606 72, 650 (1980). 10.1063/1.438955
43. M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys. 0021-9606 80, 3265 (1984). 10.1063/1.447079
44. C. -K. Skylaris, L. Gagliardi, N. C. Handy, A. G. Ioannou, S. Spencer, and A. Willetts, J. Mol. Struct.: THEOCHEM 0166-1280 229, 501 (2000).
45. O. Dolgounitcheva, V. G. Zakrzewski, and J. V. Ortiz, J. Am. Chem. Soc. 0002-7863 127, 8240 (2005). 10.1021/ja0507721 (Pubitemid 40828115)
46. O. Dolgounitcheva, V. G. Zakrzewski, and J. V. Ortiz, J. Phys. Chem. A 1089-5639 109, 11596 (2005). 10.1021/jp0538060 (Pubitemid 43081390)