Application of second-order Møller-Plesset perturbation theory with resolution-of-identity approximation to periodic systems

Journal of Chemical Physics

Volumn 133, Issue 18, 2010, Pages

  Katouda, Michio ^a   Nagase, Shigeru ^a  

^a INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AUXILIARY BASIS; COMPUTATIONAL TIME; ELECTRON REPULSION INTEGRALS; GAUSSIAN TYPE FUNCTION; IDENTITY APPROXIMATION; LATTICE SUM; LOSS OF ACCURACY; PERIODIC BOUNDARY CONDITIONS; PERIODIC SYSTEM; PLESSET PERTURBATION THEORY; SECOND ORDERS; TRANS-POLYACETYLENE;

ACETYLENE;

PERTURBATION TECHNIQUES;

EID: 78449285010     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3503153     Document Type: Article

References (69)

1. J. Ladik, Quantum Theory of Polymers as Solids (Plenum, New York, 1988).
2. B. G. Johnson, C. A. Gonzales, P. M. W. Gill, and J. A. Pople, Chem. Phys. Lett. CHPLBC 0009-2614 221, 100 (1994). 10.1016/0009-2614(94)87024-1
3. J. P. Perdew and A. Zunger, Phys. Rev. B PLRBAQ 0556-2805 23, 5048 (1981). 10.1103/PhysRevB.23.5048
4. S. Kristyán and P. Pulay, Chem. Phys. Lett. CHPLBC 0009-2614 229, 175 (1994). 10.1016/0009-2614(94)01027-7
5. C. Møller and M. S. Plesset, Phys. Rev. PHRVAO 0031-899X 46, 618 (1934). 10.1103/PhysRev.46.618
6. D. Cremer, Encyclopedia of Computational Chemistry-Møller-Plesset Perturbation Theory (Wiley, New York, 1998).
7. J. A. Pople, J. S. Binkley, and R. Seeger, Int. J. Quantum Chem., Symp. IJQSAF 0538-821X 10, 1 (1976). 10.1002/qua.560100802
8. S. Suhai, Phys. Rev. B PLRBAQ 0556-2805 27, 3506 (1983). 10.1103/PhysRevB.27.3506
9. J. -Q. Sun and R. J. Bartlett, J. Chem. Phys. JCPSA6 0021-9606 104, 8553 (1996). 10.1063/1.471545
10. S. Hirata and S. Iwata, J. Chem. Phys. JCPSA6 0021-9606 109, 4147 (1998). 10.1063/1.477020 (Pubitemid 128678626)
11. T. Shimazaki and S. Hirata, Int. J. Quantum Chem. IJQCB2 0020-7608 109, 2953 (2009). 10.1002/qua.22176
12. S. Hirata and T. Shimazaki, Phys. Rev. B PLRBAQ 0556-2805 80, 085118 (2009). 10.1103/PhysRevB.80.085118
13. G. Del Re, J. Ladik, and G. Biczó, Phys. Rev. PHRVAO 0031-899X 155, 997 (1967). 10.1103/PhysRev.155.997
14. J. -M. Andŕ, L. Gouverneur, and G. Leroy, Int. J. Quantum Chem. IJQCB2 0020-7608 1, 427 (1967). 10.1002/qua.560010415
15. C. Pisani and R. Dovesi, Int. J. Quantum Chem. IJQCB2 0020-7608 17, 501 (1980). 10.1002/qua.560170311
16. V. R. Saunders, Faraday Symp. Chem. Soc. FSYCA3 0301-5696 19, 79 (1984). 10.1039/fs9841900079
17. C. Pisani, R. Dovesi, and C. Roetti, Hartree-Fock Ab Initio Treatment of Crystalline Solids, Lecture Notes in Chemistry Series (Springer-Verlag, Berlin, 1988), Vol. 48.
18. C. Pisani, M. Busso, G. Capecchi, S. Casassa, R. Dovesi, L. Maschio, C. Zicovich-Wilson, and M. Schütz, J. Chem. Phys. JCPSA6 0021-9606 122, 094113 (2005). 10.1063/1.1857479 (Pubitemid 41042129)
19. P. Y. Ayala, K. N. Kudin, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 115, 9698 (2001). 10.1063/1.1414369 (Pubitemid 33147330)
20. J. L. Whitten, J. Chem. Phys. JCPSA6 0021-9606 58, 4496 (1973). 10.1063/1.1679012
21. B. I. Dunlap, J. W. D. Connolly, and J. R. Sabin, J. Chem. Phys. JCPSA6 0021-9606 71, 3396 (1979). 10.1063/1.438728
22. O. Vahtras, J. Almlöf, and M. W. Feyereisen, Chem. Phys. Lett. CHPLBC 0009-2614 213, 514 (1993). 10.1016/0009-2614(93)89151-7
23. K. Eichkorn, O. Treutler, H. Öhm, M. Häser, and R. Ahlrichs, Chem. Phys. Lett. CHPLBC 0009-2614 240, 283 (1995). 10.1016/0009-2614(95)00621-A
24. R. A. Kendall and H. A. Früchtl, Theor. Chem. Acc. TCACFW 1432-881X 97, 158 (1997). 10.1007/s002140050249 (Pubitemid 127136396)
25. M. Feyereisen, G. Fitzgerald, and A. Komornicki, Chem. Phys. Lett. CHPLBC 0009-2614 208, 359 (1993). 10.1016/0009-2614(93)87156-W
26. F. Weigend, M. Häser, H. Patzelt, and R. Ahlrichs, Chem. Phys. Lett. CHPLBC 0009-2614 294, 143 (1998). 10.1016/S0009-2614(98)00862-8
27. D. E. Bernholdt and R. J. Harrison, J. Chem. Phys. JCPSA6 0021-9606 109, 1593 (1998). 10.1063/1.476732 (Pubitemid 128678025)
28. F. Weigend, A. Köhn, and C. Hättig, J. Chem. Phys. JCPSA6 0021-9606 116, 3175 (2002). 10.1063/1.1445115 (Pubitemid 34221281)
29. C. Hättig, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 7, 59 (2005). 10.1039/b415208e (Pubitemid 40143827)
30. A. Hellweg, C. Hättig, S. Höfener, and W. Klopper, Theor. Chem. Acc. TCACFW 1432-881X 117, 587 (2007). 10.1007/s00214-007-0250-5
31. F. Weigend and M. Häser, Theor. Chem. Acc. TCACFW 1432-881X 97, 331 (1997). 10.1007/s002140050269 (Pubitemid 127136416)
32. R. A. Distasio, Jr., R. P. Steele, Y. M. Rhee, Y. Shao, and M. Head-Gordon, J. Comput. Chem. JCCHDD 0192-8651 28, 839 (2007). 10.1002/jcc.20604 (Pubitemid 46491693)
33. D. E. Bernholdt and R. J. Harrison, Chem. Phys. Lett. CHPLBC 0009-2614 250, 477 (1996). 10.1016/0009-2614(96)00054-1
34. D. E. Bernholdt, Parallel Comput. ZZZZZZ 0167-8191 26, 945 (2000). 10.1016/S0167-8191(00)00020-X
35. C. Hättig, A. Hellweg, and A. Köhn, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 8, 1159 (2006). 10.1039/b515355g
36. M. Katouda and S. Nagase, Int. J. Quantum Chem. IJQCB2 0020-7608 109, 2121 (2009). 10.1002/qua.22068
37. A. P. Rahalkar, M. Katouda, S. R. Gadre, and S. Nagase, J. Comput. Chem. JCCHDD 0192-8651 31, 2405 (2010). 10.1002/jcc.21533
38. L. Maschio, D. Usvyat, F. R. Manby, S. Casassa, C. Pisani, and M. Schütz, Phys. Rev. B PLRBAQ 0556-2805 76, 075101 (2007). 10.1103/PhysRevB.76.075101
39. D. Usvyat, L. Maschio, F. R. Manby, S. Casassa, M. Schütz, and C. Pisani, Phys. Rev. B PLRBAQ 0556-2805 76, 075102 (2007). 10.1103/PhysRevB.76. 075102
40. L. Maschio and D. Usvyat, Phys. Rev. B PLRBAQ 0556-2805 78, 073102 (2008). 10.1103/PhysRevB.78.073102
41. C. Pisani, L. Maschio, S. Casassa, M. Halo, S. Schütz, and D. Usvyat, J. Comput. Chem. JCCHDD 0192-8651 29, 2113 (2008). 10.1002/jcc.20975
42. A. F. Izmaylov and G. E. Scuseria, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10, 3421 (2008). 10.1039/b803274m
43. Y. Jung, A. Sodt, P. M. W. Gill, and M. Head-Gordon, Proc. Natl. Acad. Sci. U.S.A. PNASA6 0027-8424 102, 6692 (2005). 10.1073/pnas.0408475102 (Pubitemid 40675377)
44. Š. Varga, Phys. Rev. B PLRBAQ 0556-2805 71, 073103 (2005). 10.1103/PhysRevB.71.073103 (Pubitemid 40410787)
45. Š. Varga, M. Milko, and J. Noga, J. Chem. Phys. JCPSA6 0021-9606 124, 034106 (2006). 10.1063/1.2145877 (Pubitemid 43133749)
46. M. Milko, J. Noga, and Š. Varga, Int. J. Quantum Chem. IJQCB2 0020-7608 107, 2158 (2007). 10.1002/qua.21401 (Pubitemid 47196138)
47. Š. Varga, Int. J. Quantum Chem. IJQCB2 0020-7608 108, 1518 (2008). 10.1002/qua.21682 (Pubitemid 351702924)
48. A. M. Burow, M. Sierka, and F. Mohamed, J. Chem. Phys. JCPSA6 0021-9606 131, 214101 (2009). 10.1063/1.3267858
49. F. R. Manby, P. J. Knowles, and A. W. Lloyd, J. Chem. Phys. JCPSA6 0021-9606 115, 9144 (2001). 10.1063/1.1414370 (Pubitemid 33128019)
50. F. R. Manby and P. J. Knowles, Phys. Rev. Lett. PRLTAO 0031-9007 87, 163001 (2001). 10.1103/PhysRevLett.87.163001
51. R. Polly, H. -J. Werner, F. R. Manby, and P. J. Knowles, Mol. Phys. MOPHAM 0026-8976 102, 2311 (2004). 10.1080/0026897042000274801 (Pubitemid 40002176)
52. R. Palangsuntikul, R. Polly, and B. Hartke, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 6, 5456 (2004). 10.1039/b412673d (Pubitemid 40070371)
53. See supplementary material at http://dx.doi.org/10.1063/1.3503153 E-JCPSA6-133-004040 for the algorithm of PBC MP2 energy calculations and the exponents of Poisson and Gaussian auxiliary basis functions.
54. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, Jr., J. Comput. Chem. JCCHDD 0192-8651 14, 1347 (1993). 10.1002/jcc.540141112
55. M. Dupuis, J. Rys, and H. F. King, J. Chem. Phys. JCPSA6 0021-9606 65, 111 (1976). 10.1063/1.432807
56. H. F. King and M. Dupuis, J. Comput. Phys. JCTPAH 0021-9991 21, 144 (1976). 10.1016/0021-9991(76)90008-5
57. J. Rys, M. Dupuis, and H. F. King, J. Comput. Chem. JCCHDD 0192-8651 4, 154 (1983). 10.1002/jcc.540040206
58. S. Obara and A. Saika, J. Chem. Phys. JCPSA6 0021-9606 84, 3963 (1986). 10.1063/1.450106
59. M. Yoshimine, J. Comput. Phys. JCTPAH 0021-9991 11, 449 (1973). 10.1016/0021-9991(73)90085-5
60. M. Häser and R. Ahlrichs, J. Comput. Chem. JCCHDD 0192-8651 10, 104 (1989). 10.1002/jcc.540100111
61. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 56, 2257 (1972). 10.1063/1.1677527
62. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 72, 650 (1980). 10.1063/1.438955
63. J. Delhalle, L. Piela, J. -L. Bŕdas, and J. -M. Andŕ, Phys. Rev. B PLRBAQ 0556-2805 22, 6254 (1980). 10.1103/PhysRevB.22.6254
64. J. -M. Andŕ, D. P. Vercauteren, V. P. Bodart, and J. G. Fripiat, J. Comput. Chem. JCCHDD 0192-8651 5, 535 (1984). 10.1002/jcc.540050606
65. H. Teramae, Theor. Chim. Acta TCHAAM 0040-5744 94, 311 (1996). 10.1007/BF00186446
66. A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 98, 5648 (1993). 10.1063/1.464913
67. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 09, Revision A.2, Gaussian, Inc., Wallingford, CT, 2009.
68. S. F. Boys and F. Bernardi, Mol. Phys. MOPHAM 0026-8976 19, 553 (1970). 10.1080/00268977000101561
69. T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 90, 1007 (1989). 10.1063/1.456153