Examination of numerical accuracy on fragment-DFT calculations with integral values of total electron density functions

Journal of Molecular Structure: THEOCHEM

Volumn 770, Issue 1-3, 2006, Pages 163-168

  Shimodo, Yasuyo ^a,b   Morihashi, Kenji ^a   Nakano, Tatsuya ^c  

^a UNIVERSITY OF TSUKUBA   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c Food and Chemicals   (Japan)

Author keywords

Fragment molecular orbital; Fragment DFT; Grid pruning; Numerical accuracy; Polypeptide

Indexed keywords

EID: 33748453189     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2006.05.056     Document Type: Article

References (23)

1. Kitaura K., Ikeo E., Asada T., Nakano T., and Uebayashi M. Chem. Phys. Lett. 313 (1999) 701
2. Nakano T., Kaminuma T., Sato T., Akiyama Y., Uebayashi M., and Kitaura K. Chem. Phys. Lett. 318 (2000) 614
3. Nakano T., Kaminuma T., Sato T., Fukuzawa K., Akiyama Y., Uebayashi M., and Kitaura K. Chem. Phys. Lett. 351 (2002) 475
4. Sugiki S., Kurita N., Sengoku Y., and Sekino H. Chem. Phys. Lett. 382 (2003) 611
5. Fedorov D.G., and Kitaura K. Chem. Phys. Lett. 389 (2004) 129
6. H. Yoshida, MOLDA for Protein Modelling, http://www.molda.org
7. Becke A.D. J. Chem. Phys. 98 (1993) 5648
8. Slater J.C. Phys. Rev. 81 (1951) 385
9. Becke A.D. Phys. Rev. A 38 (1988) 3098
10. Vosko S.H., Wilk L., and Nusair M. Can. J. Phys. 58 (1980) 1200
11. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
12. Murray C.W., Handy N.C., and Laming G.J. Mol. Phys. 78 (1993) 997
13. Lebedev V.I. Zh. Vychisl. Mat. Mat. Fiz. 15 (1975) 48
14. Lebedev V.I. Zh. Vychisl. Mat. Mat. Fiz. 16 (1976) 293
15. Delley B. J. Comput. Chem. 17 (1996) 1152
16. Krack M., and Köster M. J. Chem. Phys. 108 (1998) 3226
17. Becke A.D. J. Chem. Phys. 88 (1988) 2547
18. Morihashi K., Shimodo Y., and Kikuchi O. J. Mol. Struct.(Theochem) 617 (2002) 47
19. Morihashi K., Shimodo Y., and Kikuchi O. Chem. Phys. Lett. 397 (2004) 462
20. Morihashi K., Shimodo Y., and Kikuchi O. J. Mol. Struct.(Theochem) 722 (2005) 169
21. Kikuchi O., Nakano T., and Morihashi K. ABINIT (1992), University of Tsukuba, Tsukuba
22. Parr R.G., Donnelly R.A., Levy M., and Palke W.E. J. Chem. Phys. 68 (1978) 3801
23. Parr R.G., and Yang W. Density-Functional Theory of Atoms and Molecules (1989), Oxford University Press, New York