Natural atomic orbital based energy density analysis: Implementation and applications

Chemical Physics Letters

Volumn 424, Issue 1-3, 2006, Pages 193-198

  Baba, Takeshi ^a   Takeuchi, Mari ^a   Nakai, Hiromi ^a  

^a WASEDA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CARRIER CONCENTRATION; NUMERICAL ANALYSIS; SENSITIVITY ANALYSIS;

BASIS-SET DEPENDENCE; ENERGY DENSITY ANALYSIS (EDA),; HARTREE-FOCK; LÖWDIN'S SYMMETRIC-ORTHOGONAL ORBITAL (LSO);

PROBABILITY DENSITY FUNCTION;

EID: 33646854902     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2006.03.098     Document Type: Article

References (35)

1. Mulliken R.S. J. Chem. Phys. 23 (1955) 1833
2. Löwdin P.-O. Adv. Quantum. Chem. 5 (1970) 185
3. Reed A.E., and Weinhold F. J. Chem. Phys. 78 (1983) 4066
4. Reed A.E., Weinstock R.B., and Weinhold F. J. Chem. Phys. 83 (1985) 735
5. Reed A.E., Curtiss L.A., and Weinhold F. Chem. Rev. 88 (1988) 899
6. Bader R.F.W. Atoms in Molecules (1990), Clarendon Press, Oxford
7. Nakai H. Chem. Phys. Lett. 363 (2002) 73
8. Nakai H., and Sodeyama K. Chem. Phys. Lett. 365 (2002) 203
9. Kawamura Y., and Nakai H. Chem. Phys. Lett. 368 (2003) 673
10. Nakai H., and Sodeyama K. J. Mol. Struct. (Theochem) 637 (2003) 27
11. Nakai H., Katouda M., and Kawamura Y. J. Chem. Phys. 121 (2004) 4893
12. Nakai H., and Kikuchi Y. J. Comput. Chem. 27 (2006) 917
13. Kawamura Y., and Nakai H. J. Comput. Chem. 25 (2004) 1882
14. Kawamura Y., and Nakai H. Chem. Phys. Lett. 410 (2005) 64
15. Nakai H., and Kikuchi Y. J. Theor. Comput. Chem. 4 (2005) 317
16. Takeuchi M., Nakata A., and Nakai H. Chem. Lett. 34 (2005) 844
17. Yamauchi Y., and Nakai H. J. Chem. Phys. 123 (2005) 034101
18. Ichikawa H., and Yoshida A. Int. J. Quantum Chem. 35 (1999) 71
19. Mayer I. Chem. Phys. Lett. 332 (2000) 381
20. Sato H., and Sakaki S. J. Phys. Chem. A 108 (2004) 1629
21. Sato H., Hirata F., and Sakaki S. J. Phys. Chem. A 108 (2004) 2097
22. Becke A.D. J. Chem. Phys. 98 (1993) 5648
23. Slater J.C. Phys. Rev. 81 (1951) 385
24. Becke A.D. Phys. Rev. A 38 (1988) 3098
25. Vosko S.H., Wilk L., and Nusair M. Can. J. Phys. 58 (1980) 1200
26. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
27. Hehre W.J., Ditchfield R., and Pople J.A. J. Chem. Phys. 56 (1972) 2257
28. Dill J.D., and Pople J.A. J. Chem. Phys. 62 (1975) 2921
29. Krishnan R., Binkley J.S., Seeger R., and Pople J.A. J. Chem. Phys. 72 (1980) 650
30. Dunning Jr. T.H., and Hay P.J. In: Schaefer III H.F. (Ed). Modern Theoretical Chemistry vol. 3 (1976), Plenum, New York 1
31. Dunning Jr. T.H. J. Chem. Phys. 90 (1989) 1007
32. Schmidt M.W., Baldridge K.K., Boatz J.A., Elber S.T., Gordon M.S., Jensen J.H., Koseki S., Matsunaga N., Nguyen K.A., Su S., Windus T.L., Dupuis M., and Montgomery J.A. J. Comput. Chem. 14 (1993) 1347
33. Boustani I., Pewestorf W., Fantucci P., Bonačić-Koutecký V., and Koutecký J. Phys. Rev. B 35 (1987) 9437
34. Tsuneda T., and Hirao K. Chem. Phys. Lett. 268 (1997) 510
35. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865