Configuration interaction singles method with multilayer fragment molecular orbital scheme

Chemical Physics Letters

Volumn 406, Issue 4-6, 2005, Pages 283-288

  Mochizuki, Yuji ^a,b   Koikegami, Shigeru ^a   Amari, Shinji ^b   Segawa, Katsunori ^c   Kitaura, Kazuo ^d   Nakano, Tatsuya ^c  

^a UNIVERSITY OF TOKYO   (Japan)

^b INSTITUTE OF INDUSTRIAL SCIENCE   (Japan)

^c NATIONAL INSTITUTE OF HEALTH SCIENCES   (Japan)

^d NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; EIGENVALUES AND EIGENFUNCTIONS; ENVIRONMENTAL IMPACT; FORMALDEHYDE; HAMILTONIANS; HYDRATION; HYDROGEN BONDS; MONOMERS; PIGMENTS; PROTEINS;

CONFIGURATION INTERACTION SINGLES (CIS); EXCITATION ENERGY; MULTILAYER FRAGMENT MOLECULAR ORBITAL (MLFMO); PHOTOACTIVE YELLOW PROTEIN (PYP);

MULTILAYERS;

EID: 16644365027     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2005.03.008     Document Type: Article

References (35)

1. J.K. Lanyi Biochim. Biophys. Acta 1183 1993 241
2. C. Reichardt Chem. Rev. 94 1994 2319
3. T. Vreven, and K. Morokuma Theor. Chem. Acc. 109 2003 125
4. J. Kongsted, A. Osted, K.V. Mikkelsen, P.-O. Åstrand, and O. Christiansen J. Chem. Phys. 121 2004 8435
5. G.A. Jeffrey An introduction to hydrogen bonding 1997 Oxford University Press New York
6. K. Kitaura, T. Sawai, T. Asada, T. Nakano, and M. Uebayasi Chem. Phys. Lett. 312 1999 319
7. K. Kitaura, E. Ikeo, T. Asada, T. Nakano, and M. Uebayasi Chem. Phys. Lett. 313 1999 701
8. T. Nakano, T. Kaminuma, T. Sato, Y. Akiyama, M. Uebayasi, and K. Kitaura Chem. Phys. Lett. 318 2000 614
9. K. Kitaura, S. Sugiki, T. Nakano, Y. Komeiji, and M. Uebayasi Chem. Phys. Lett. 336 2001 163
10. Y. Inadomi, T. Nakano, K. Kitaura, and U. Nagashima Chem. Phys. Lett. 364 2002 139
11. D.G. Fedorov, and K. Kitaura J. Chem. Phys. 122 2005 054108
12. D.G. Fedorov, T. Ishida, K. Kitaura, J. Phys. Chem. A (in press)
13. D.G. Fedorov, R.M. Olson, K. Kitaura, M.S. Gordon, and S. Koseki J. Comp. Chem. 25 2004 872 GAMESS with FMO http://www.ameslab.gov/GAMESS/
14. J.B. Foresman, M. Head-Gordon, J.A. Pople, and M.J. Frisch J. Phys. Chem. 96 1992 135
15. J.B. Foresman, and A. Frisch Exploring chemistry with electrononic structure methods second ed. 1996 Gaussian Inc. Pittsburgh
16. A.L. Fetter, and J.D. Walecka Quantum theory of many-particle systems 1971 McGraw-Hill New York
17. T. Nakano, T. Kaminuma, T. Sato, K. Fukuzawa, Y. Akiyama, M. Uebayasi, and K. Kitaura Chem. Phys. Lett. 351 2002 475 Abinit-mp http://www.fsis.iis.u- tokyo.ac.jp/result/software/
18. Y. Mochizuki, T. Nakano, S. Koikegami, S. Tanimori, Y. Abe, U. Nagashima, and K. Kitaura Theor. Chem. Acc. 112 2004 442
19. Y. Mochizuki, S. Koikegami, T. Nakano, S. Amari, and K. Kitaura Chem. Phys. Lett. 396 2004 473
20. M. Head-Gordon, R.J. Rico, M. Oumi, and T.J. Lee Chem. Phys. Lett. 219 1994 21
21. M.E. Casida D.P. Chong Recent advances in density functional methods, part I 1995 World Scientific Singapore
22. A. Dreuw, J.L. Weisman, and M. Head-Gordon J. Chem. Phys. 119 2003 2943
23. A. Szabo, and N.S. Ostlund Modern quantum chemistry 1982 MacMillan New York
24. D. Maurice, and M. Head-Gordon Intern. J. Quant. Chem. Symp. 29 1995 361
25. Message Passing Interface (MPI). Available from: 〈http://www.mpi- forum.org/〉
26. Basic Linear Algebra Subroutines (BLAS). Available from: 〈http://www.netlib.org/blas/〉
27. N. Kosugi J. Comp. Phys. 55 1984 426
28. E.R. Davidson J. Comp. Phys. 17 1975 87
29. M. Head-Gordon, A.M. Grana, D. Maurice, and C.A. White J. Phys. Chem. 99 1995 14261
30. M.J. Frisch, et al., Gaussian. Available from: 〈http://www.gaussian. com〉
31. Y. Kawashima, M. Dupuis, and K. Hirao J. Chem. Phys. 117 2002 248
32. M.B. Robin Higher excited states of polyatomic molecules 1985 Academic New York
33. T.E. Meyer Biochim. Biophys. Acta 806 1985 175
34. Y. Imamoto, M. Kataoka, and F. Tokunaga Biochem. 35 1996 14047
35. M. Yoda, H. Houjou, Y. Inoue, and M. Sakurai J. Phys. Chem. B 105 2001 9887