Liu-Parr-Nagy analysis on density functional theory calculations of spin densities in first-row atoms and diatomic hydrides

Journal of Molecular Structure: THEOCHEM

Volumn 722, Issue 1-3, 2005, Pages 169-183

  Morihashi, Kenji ^a   Shimodo, Yasuyo ^a   Kikuchi, Osamu ^a  

^a UNIVERSITY OF TSUKUBA   (Japan)

Author keywords

Basis sets; Density functional theory; Exchange and correlation functionals; Liu Parr Nagy analysis; Spin density at nucleus

Indexed keywords

EID: 18144373758     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.10.074     Document Type: Article

References (52)

1. R.G. Parr, and W. Yang Density-Functional Theory of Atoms and Molecules 1989 Oxford University Press New York
2. W. Koch, M.C. Holthausen, and A. Chemist's Guide to Density Functional Theory Second ed. 2000 Wiley-VCH Weinheim
3. R. Improta, and V. Barone Chem. Rev. 104 2004 1231
4. H. Nakatsuji, and M. Izawa J. Chem. Phys. 91 1989 6205
5. H.U. Suter, and B. Engels J. Chem. Phys. 100 1994 2936
6. S.A. Perera, L.M. Salemi, and R.J. Bartlett J. Chem. Phys. 106 1997 4061
7. S.D. Wetmore, L.A. Eriksson, and R.J. Boyd J. Chem. Phys. 109 1998 9451
8. H.U. Suter, V. Pleß, M. Ernzerhof, and B. Engels Chem. Phys. Lett. 230 1994 398
9. N. Rega, M. Cossi, and V. Barone J. Chem. Phys. 105 1996 11060
10. J.W. Gauld, L.A. Eriksson, and L. Radom J. Phys. Chem. A 101 1997 1352
11. I. Carmichael J. Phys. Chem. A 101 1997 4633
12. K. Morihashi, Y. Shimodo, and O. Kikuchi J. Mol. Struct. (Theochem) 617 2002 47
13. T. Kato Commun. Pure Appl. Math. 10 1957 151
14. C.J. Umrigar, and X. Gonze Phys. Rev. A 50 1994 3827
15. J. Hiller, J. Sucher, and G. Feinberg Phys. Rev. A 18 1978 2399
16. J.E. Harriman Int. J. Quantum Chem. 17 1980 689
17. K. Ishida Int. J. Quantum Chem. 30 1986 543
18. K. Ishida Int. J. Quantum Chem. 34 1988 195
19. T. Momose, and T. Shida J. Chem. Phys. 87 1987 2832
20. T. Momose, and T. Shida J. Chem. Phys. 88 1988 7258
21. J. Cioslowski, and M. Challacombe Chem. Phys. Lett. 224 1994 175
22. V.A. Rassolov, and D.M. Chipman Theor. Chim. Acta 91 1995 1
23. V.A. Rassolov, and D.M. Chipman J. Chem. Phys. 103 1995 10058
24. S. Liu, R.G. Parr, and A. Nagy Phys. Rev. A 52 1995 2645
25. J. Wang, H.L. Schmider, and V.H. Smith Jr. Phys. Rev. A 62 2000 16501
26. A.D. Becke J. Chem. Phys. 88 1988 2547
27. J.C. Slater Phys. Rev. 81 1951 385
28. A.D. Becke Phys. Rev. A 38 1988 3098
29. S.H. Vosko, L. Wilk, and M. Nusair Can. J. Phys. 58 1980 1200
30. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
31. A.D. Becke J. Chem. Phys. 98 1993 5648
32. C. Adamo, and V. Barone Chem. Phys. Lett. 274 1997 242
33. S. Huzinaga, Y. Sakai, and J. Chem Phys. 50 1969 1371
34. S. Huzinaga J. Chem. Phys. 42 1965 1293
35. W.J. Hehre, R. Ditchfield, and J.A. Pople J. Chem. Phys. 56 1972 2257
36. R. Krishnan, J.S. Binkley, R. Seeger, and J.A. Pople J. Chem. Phys. 72 1980 650
37. M.J. Frisch, J.A. Pople, and J.S. Binkley J. Chem. Phys. 80 1984 3265
38. T.H. Dunning Jr. J. Chem. Phys. 53 1970 2823
39. T.H. Dunning Jr. J. Chem. Phys. 55 1971 716
40. D.M. Chipman Theor. Chim. Acta 76 1989 73
41. D.M. Chipman J. Chem. Phys. 91 1989 5455
42. V.I. Lebedev Zh. Vychisl. Mat. Mat. Fiz. 15 1975 48
43. V.I. Lebedev Zh. Vychisl. Mat. Mat. Fiz. 16 1976 293
44. B. Delley J. Comput. Chem. 17 1996 1152
45. C.W. Murray, N.C. Handy, and G.J. Laming Mol. Phys. 78 1993 997
46. W.A. Goddard III Phys. Rev. 182 1969 48
47. K.P. Huber, and G. Herzberg Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules 1979 Van Nostrand Reinhold New York
48. T.C. Steimle, D.R. Woodward, and J.M. Brown J. Chem. Phys. 85 1986 1276
49. C.R. Brazier, and J.M. Brown Can. J. Phys. 62 1984 1563
50. W. Ubachs, J.J. ter Meulen, and A. Dymanus Can. J. Phys. 62 1984 1374
51. K.R. Leopold, K.M. Evenson, E.R. Comben, and J.M. Brown J. Mol. Spectrosc. 122 1987 440
52. J.A. Coxon, K.V.L.N. Sastry, J.A. Austin, and D.H. Levy Can. J. Phys. 57 1979 619