Acceleration of fragment molecular orbital calculations with Cholesky decomposition approach

Chemical Physics Letters

Volumn 490, Issue 1-3, 2010, Pages 84-89

  Okiyama, Yoshio ^a   Nakano, Tatsuya ^a,b,c   Yamashita, Katsumi ^d   Mochizuki, Yuji ^a,c,e   Taguchi, Naoki ^e   Tanaka, Shigenori ^c,f  

^a INSTITUTE OF INDUSTRIAL SCIENCE   (Japan)

^b NATIONAL INSTITUTE OF HEALTH SCIENCES   (Japan)

^c JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^d NEC CORPORATION   (Japan)

^e RIKKYO UNIVERSITY   (Japan)

^f KOBE UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ADAPTIVE METRIC; CHOLESKY DECOMPOSITION; ENERGY CALCULATION; FRAGMENT MOLECULAR ORBITAL; FRAGMENT MOLECULAR ORBITAL METHODS; HARTREE-FOCK; MOLECULAR SYSTEMS; MP2 CALCULATIONS; MULTIPLE STRUCTURES; NOVEL METHODS; PERFORMANCE COMPUTATION; SECOND ORDERS; STATISTICAL SAMPLING; TWO-ELECTRON INTEGRALS;

DYNAMICS; MOLECULAR MODELING; OLIGOMERS;

MOLECULAR ORBITALS;

EID: 77950296671     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2010.03.001     Document Type: Article

References (50)

1. Kitaura K., Sawai T., Asada T., Nakano T., and Uebayashi M. Chem. Phys. Lett. 312 (1999) 319
2. Kitaura K., Ikeo E., Asada T., Nakano T., and Uebayashi M. Chem. Phys. Lett. 313 (1999) 701
3. Nakano T., Kaminuma T., Sato T., Akiyama Y., Uebayashi M., and Kitaura T. Chem. Phys. Lett. 318 (2000) 614
4. Kitaura K., Sugiki S., Nakano T., Komeiji Y., and Uebayasi M. Chem. Phys. Lett. 336 (2001) 163
5. Nakano T., Kaminuma T., Sato T., Fukuzawa K., Akiyama Y., Uebayashi M., and Kitaura K. Chem. Phys. Lett. 351 (2002) 475
6. Fedorov D.G., and Kitaura K. J. Chem. Phys. 120 (2004) 6832
7. Fedorov D.G., and Kitaura K. J. Phys. Chem. A 111 (2007) 6904
8. Takematsu K., et al. J. Phys. Chem. B 113 (2009) 4991
9. Whitten J.L. J. Chem. Phys. 58 (1973) 4496
10. Baerends E.J., Ellis D.E., and Ros P. Chem. Phys. 2 (1973) 41
11. Dunlap B.I., Connolly J.W.D., and Sabin J.R. J. Chem. Phys. 71 (1979) 3396
12. Feyereisen M., Fitzgerald G., and Komornicki A. Chem. Phys. Lett. 208 (1993) 359
13. Vahtras O., Almlöf J., and Feyereisen M.W. Chem. Phys. Lett. 213 (1993) 514
14. Rendell A.P., and Lee T.J. J. Chem. Phys. 101 (1994) 400
15. Eichkorn K., Treutler O., Öhm H., Häser M., and Ahlrichs R. Chem. Phys. Lett. 240 (1995) 283
16. Ten-no S., and Iwata S. J. Chem. Phys. 105 (1996) 3604
17. Früchtl H.A., Kendall R.A., Harrison R.J., and Dyall K.G. Int. J. Quantum Chem. 64 (1996) 63
18. Bernholdt D.E., and Harrison R.J. Chem. Phys. Lett. 250 (1996) 477
19. Weigend F., and Häser M. Theor. Chem. Acc. 97 (1997) 331
20. Werner F., Manby F.R., and Knowles P.J. J. Chem. Phys. 118 (2003) 8149
21. Kendall R.A., and Früchtl H.A. Theor. Chem. Acc. 97 (1997) 158
22. Weigend F., Kattannek M., and Ahlrichs R. J. Chem. Phys. 130 (2009) 164106
23. Hättig C. NIC Series 42 (2009) 77
24. Beebe N.H.F., and Linderberg J. Int. J. Quantum Chem. 12 (1977) 683
25. Røeggen I., and Wisløff-Nilssen E. Chem. Phys. Lett. 132 (1986) 154
26. O'Neal D.W., and Simons J. Int. J. Quantum Chem. 36 (1989) 673
27. Wilson S. Comput. Phys. Commun. 58 (1990) 71
28. Koch H., Sánchez de Merás A., and Pedersen T.B. J. Chem. Phys. 118 (2003) 9481
29. Boman L., Koch H., and Sánchez de Merás A. J. Chem. Phys. 129 (2008) 134107
30. Aquilante F., Lindh R., and Pedersen T.B. J. Chem. Phys. 127 (2007) 114107
31. Aquilante F., Gagliardi L., Pedersen T.B., and Lindh R. J. Chem. Phys. 130 (2009) 154107
32. Aquilante F., Pedersen T.B., and Lindh R. J. Chem. Phys. 126 (2007) 194106
33. Boström J., Aquilante F., Pedersen T.B., and Lindh R. J. Chem. Theor. Comput. 5 (2009) 1545
34. Aquilante F., and Pedersen T.B. Chem. Phys. Lett. 449 (2007) 354
35. Aquilante F., Pedersen T.B., Lindh R., Roos B.O., Sánchez de Merás A., and Koch H. J. Chem. Phys. 129 (2008) 024113
36. Boström J., Delcey M.G., Aquilante F., Serrano-Andrés L., Pedersen T.B., and Lindh R. J. Chem. Theor. Comput. 6 (2010) 747
37. Aquilante F., Malmqvist P.-Å., Pedersen T.B., Ghosh A., and Roos B.O. J. Chem. Theor. Comput. 4 (2008) 694
38. Chwee T.S., and Carter E.A. J. Chem. Phys. 132 (2010) 074104
39. Pedersen T.B., Sánchez de Merás A., and Koch H. J. Chem. Phys. 120 (2004) 8887
40. Vysotskiy V.P., and Cederbaum L.S. J. Chem. Phys. 132 (2010) 044110
41. Aquilante F., Lindh R., and Pedersen T.B. J. Chem. Phys. 129 (2008) 034106
42. Pedersen T.B., Aquilante F., and Lindh R. Theor. Chem. Acc. 124 (2009) 1
43. Aquilante F., et al. J. Comput. Chem. 31 (2010) 224
44. Sierka M., Hogekamp A., and Ahlrichs R. J. Chem. Phys. 118 (2003) 9136
45. Ishikawa T., and Kuwata K. Chem. Phys. Lett. 474 (2009) 195
46. C. Lucas, Symmetric pivoting in ScaLAPACK, Cray user group, Lugano, Switzerland, May 2006.
47. Hammarling S., Higham N.J., and Lucas C. LAPACK-Style Codes for Pivoted Cholesky and QR Updating, PARA 2006. LNCS vol. 4699 (2007), Springer 137
48. Mochizuki Y., et al. Chem. Phys. Lett. 457 (2008) 396
49. Katouda M., and Nagase S. Int. J. Quantum Chem. 109 (2009) 2121
50. Ishikawa T., Mochizuki Y., Amari S., Nakano T., Tokiwa H., Tanaka S., and Tanaka K. Theor. Chem. Acc. 118 (2007) 937