Robust and efficient variational fitting of Fock exchange

Journal of Chemical Physics

Volumn 141, Issue 12, 2014, Pages

  Mejía Rodríguez, Daniel ^a   Köster, Andreas M ^a  

^a DEPARTAMENTO DE FÍSICA   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR ORBITALS;

AUXILIARY FUNCTIONS; BENCHMARK CALCULATIONS; COMPUTATIONAL PERFORMANCE; ELECTRON REPULSION INTEGRALS; GAUSSIANS; HARTREE-FOCK CALCULATIONS; LOCALIZED MOLECULAR ORBITALS; WORKING EQUATIONS;

BENCHMARKING;

EID: 84907965755     PISSN: 00219606     EISSN: 10897690     Source Type: Journal    
DOI: 10.1063/1.4896199     Document Type: Article

References (54)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). 10.1103/PhysRev.136.B864
2. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
3. Y. Zhao and D. G. Truhlar, Acc. Chem. Res. 41, 157 (2008). 10.1021/ar700111a
4. A. D. Becke, J. Chem. Phys. 98, 1372 (1993). 10.1063/1.464304
5. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
6. E. Schwegler, M. Challacombe, and M. Head-Gordon, J. Chem. Phys. 106, 9708 (1997). 10.1063/1.473833
7. C. Ochsenfeld, C. A. White, and M. Head-Gordon, J. Chem. Phys. 109, 1663 (1998). 10.1063/1.476741
8. R. A. Friesner, Chem. Phys. Lett. 116, 39 (1985). 10.1016/0009-2614(85)80121-4
9. R. A. Friesner, J. Chem. Phys. 85, 1462 (1986). 10.1063/1.451237
10. F. Neese, F. Wennmohs, A. Hansen, and U. Becker, Chem. Phys. 356, 98 (2009). 10.1016/j.chemphys.2008.10.036
11. S. Kossmann and F. Neese, Chem. Phys. Lett. 481, 240 (2009). 10.1016/j.cplett.2009.09.073
12. R. Izsak and F. Neese, J. Chem. Phys. 135, 144105 (2011). 10.1063/1.3646921
13. M. Guidon, J. Hutter, and J. VandeVondele, J. Chem. Theory Comput. 6, 2348 (2010). 10.1021/ct1002225
14. R. Polly, H.-J. Werner, F. R. Manby, and P. J. Knowles, Mol. Phys. 102, 2311 (2004). 10.1080/0026897042000274801
15. S. Reine, E. Tellgren, A. Krapp, T. Kjærgaard, T. Helgaker, B. Jansik, S. Høst, and P. Salek, J. Chem. Phys. 129, 104101 (2008). 10.1063/1.2956507
16. R. A. Kendall and H. A. Früchtl, Theor. Chem. Acc. 97, 158 (1997). 10.1007/s002140050249
17. S. Hamel, M. E. Casida, and D. R. Salahub, J. Chem. Phys. 114, 7342 (2001). 10.1063/1.1358865
18. F. Weigend, Phys. Chem. Chem. Phys. 4, 4285 (2002). 10.1039/b204199p
19. A. Sodt and M. Head-Gordon, J. Chem. Phys. 128, 104106 (2008). 10.1063/1.2828533
20. F. Aquilante, T. B. Pedersen, and R. Lindh, J. Chem. Phys. 126, 194106 (2007). 10.1063/1.2736701
21. F. Aquilante, L. Boman, J. Boström, H. Koch, R. Lindh, A. S. de Merás, and T. B. Pedersen, in Linear-scaling Techniques in Computational Chemistry and Physics, edited by R. Zalesny, M. G. Papadopoulos, P. G. Mezey, and J. Leszczynski (Springer, 2011), pp. 301-344.
22. B. I. Dunlap, J. W. D. Conolly, and J. R. Sabin, J. Chem. Phys. 71, 3396 (1979). 10.1063/1.438728
23. B. I. Dunlap, N. Rösch, and S. B. Trickey, Mol. Phys. 108, 3167 (2010). 10.1080/00268976.2010.518982
24. F. Weigend, J. Comput. Chem. 29, 167 (2008). 10.1002/jcc.20702
25. S. Saebo and P. Pulay, Annu. Rev. Phys. Chem. 44, 213 (1993). 10.1146/annurev.pc.44.100193.001241
26. A. M. Köster, J. U. Reveles, and J. M. del Campo, J. Chem. Phys. 121, 3417 (2004). 10.1063/1.1771638
27. A. M. Köster, G. Geudtner, P. Calaminici, M. E. Casida, V. D. Dominguez, R. Flores-Moreno, G. U. Gamboa, A. Goursot, T. Heine, A. Ipatov, F. Janetzko, J. M. del Campo, J. U. Reveles, A. Vela, B. Zuniga-Gutierrez, and D. R. Salahub, deMon2k, version 3, The deMon Developers, Cinvestav, México, D.F. 2011.
28. A. M. Köster, J. Chem. Phys. 118, 9943 (2003). 10.1063/1.1571519
29. L. E. McMurchie and E. R. Davidson, J. Comput. Phys. 26, 218 (1978). 10.1016/0021-9991(78)90092-X
30. A. M. Köster, J. Chem. Phys. 104, 4114 (1996). 10.1063/1.471224
31. B. I. Dunlap, J. W. D. Conolly, and J. R. Sabin, J. Chem. Phys. 71, 4993 (1979). 10.1063/1.438313
32. A. Álvarez-Ibarra, " Expansión asintótica de integrales moleculares en métodos autoconsistentes de teoría de funcionales de la densidad auxiliar," Ph.D. thesis, CINVESTAV, 2013.
33. A. M. Köster, J. M. del Campo, F. Janetzko, and B. Zuniga-Gutierrez, J. Chem. Phys. 130, 114106 (2009). 10.1063/1.3080618
34. V. D. Domínguez-Soria, G. Geudtner, J. L. Morales, P. Calaminici, and A. M. Köster, J. Chem. Phys. 131, 124102 (2009). 10.1063/1.3216476
35. J. Pipek and P. G. Mezey, J. Chem. Phys. 90, 4916 (1989). 10.1063/1.456588
36. J. M. Foster and S. F. Boys, Rev. Mod. Phys. 32, 300 (1960). 10.1103/RevModPhys.32.300
37. S. F. Boys, Rev. Mod. Phys. 32, 296 (1960). 10.1103/RevModPhys.32.296
38. A. Alvarez-Ibarra and A. M. Köster, J. Chem. Phys. 139, 024102 (2013). 10.1063/1.4812183
39. P. O. Löwdin, J. Chem. Phys. 18, 365 (1950). 10.1063/1.1747632
40. P. O. Löwdin, Adv. Quantum Chem. 5, 185 (1970). 10.1016/S0065-3276(08)60339-1
41. F. Aquilante, T. B. Pedersen, A. S. de Merás, and H. Koch, J. Chem. Phys. 125, 174101 (2006). 10.1063/1.2360264
42. E. Anderson, Z. Bai, C. Bischof, S. Blackford, J. Demmel, J. Dongarra, J. Du-Croz, A. Greenbaum, S. Hammarling, A. McKenney, and D. Sorensen, LAPACK Users' Guide, 3rd ed. (Society for Industrial and Applied Mathematics, Philadelphia, PA, 1999).
43. Y. Guo, W. Li, and S. Li, J. Chem. Phys. 135, 134107 (2011). 10.1063/1.3644893
44. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 56, 2257 (1972). 10.1063/1.1677527
45. M. M. Francl, W. J. Petro, W. J. Hehre, J. S. Binkley, M. S. Gordon, D. J. DeFreeze, and J. A. Pople, J. Chem. Phys. 77, 3654 (1982). 10.1063/1.444267
46. D. J. Feller, J. Comput. Chem. 17, 1571 (1996). 10.1002/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P
47. K. L. Schuchardt, B. T. Didier, T. Elsethagen, L. Sun, V. Gurumoorth, J. Chase, J. Li, and T. L. Windus, J. Chem. Inf. Model. 47, 1045 (2007). 10.1021/ci600510j
48. N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimmer, Can. J. Chem. 70, 560 (1992). 10.1139/v92-079
49. P. Calaminici, F. Janetzko, A. M. Köster, R. Mejia-Olvera, and B. Zuniga-Gutierrez, J. Chem. Phys. 126, 044108 (2007). 10.1063/1.2431643
50. See www.demon-software.com/public/html/support/htmlug for deMon2k User's Guide.
51. L. A. Curtis, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991). 10.1063/1.460205
52. Accelrys®, see http://www.accelrys.com.
53. B. G. Johnson, P. M. W. Gill, and J. A. Pople, J. Chem. Phys. 98, 5612 (1993). 10.1063/1.464906
54. C. W. Bauschlicher Jr. and H. Partridge, Chem. Phys. Lett. 240, 533 (1995). 10.1016/0009-2614(95)91855-R