SCOPUS 정보 검색 플랫폼

Volumn 19, Issue 4, 1998, Pages 418-429

Implementation and validation of the Lacks-Gordon exchange functional in conventional density functional and adiabatic connection methods

(2) Adamo, Carlo a,b Barone, Vincenzo a

a UNIVERSITY OF NAPLES FEDERICO II (Italy)

b UNIVERSITY OF BASILICATA (Italy)

Author keywords

Conventional density functional; Lacks Gordon exchange functional; Lee Yang Parr correlation functional

Indexed keywords

EID: 0000888764 PISSN: 01928651 EISSN: None Source Type: Journal
DOI: 10.1002/(SICI)1096-987X(199803)19:4<418::AID-JCC4>3.0.CO;2-V Document Type: Article

Times cited : (70)

References (74)

1
- 0003569570
- Oxford University Press, New York
- R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press, New York, 1989.
- (1989) Density Functional Theory of Atoms and Molecules
- Parr, R.G.¹ Yang, W.²

2
- 0344791553
- T. Ziegler, Chem. Rev., 91, 651 (1991).
- (1991) Chem. Rev. , vol.91 , pp. 651
- Ziegler, T.¹

3
- 0031206621
- C. Adamo and V. Barone, Chem. Phys. Lett., 272, 242 (1997).
- (1997) Chem. Phys. Lett. , vol.272 , pp. 242
- Adamo, C.¹ Barone, V.²

4
- 84959186380
- P. A. M. Dirac, Proc. Cambridge Philos. Soc., 26, 376 (1930).
- (1930) Proc. Cambridge Philos. Soc. , vol.26 , pp. 376
- Dirac, P.A.M.¹

5
- 0039892284
- A. D. Becke, J. Chem. Phys., 84, 4524 (1986).
- (1986) J. Chem. Phys. , vol.84 , pp. 4524
- Becke, A.D.¹

6
- 0002666265
- R. Neumann, R. H. Nobes, and N. C. Handy, Mol. Phys., 87, 1 (1996).
- (1996) Mol. Phys. , vol.87 , pp. 1
- Neumann, R.¹ Nobes, R.H.² Handy, N.C.³

7
- 0001390033
- A. D. Becke, J. Chem. Phys., 85, 7184 (1986).
- (1986) J. Chem. Phys. , vol.85 , pp. 7184
- Becke, A.D.¹

8
- 18144378706
- J. P. Perdew and Y. Wang, Phys. Rev. B, 33, 8800 (1986).
- (1986) Phys. Rev. B , vol.33 , pp. 8800
- Perdew, J.P.¹ Wang, Y.²

9
- 4243553426
- A. D. Becke, Phys. Rev. A, 38, 3098 (1988).
- (1988) Phys. Rev. A , vol.38 , pp. 3098
- Becke, A.D.¹

10
- 11644317665
- edited by P. Ziesche and H. Eschrig, Akademie Verlag, Berlin
- J. P. Perdew, in: Proceeding of the 21st Annual International Symposium on the Electronic Structure of Solids, edited by P. Ziesche and H. Eschrig, Akademie Verlag, Berlin, 1991.
- (1991) Proceeding of the 21st Annual International Symposium on the Electronic Structure of Solids
- Perdew, J.P.¹

11
- 0001450702
- D. J. Lacks and R. G. Gordon, Phys. Rev. A, 47, 4681 (1993).
- (1993) Phys. Rev. A , vol.47 , pp. 4681
- Lacks, D.J.¹ Gordon, R.G.²

12
- 0000467832
- G. J. Laming, V. Termath, and N. C. Handy, J. Chem. Phys., 99, 8765 (1993).
- (1993) J. Chem. Phys. , vol.99 , pp. 8765
- Laming, G.J.¹ Termath, V.² Handy, N.C.³

13
- 0011615880
- P. M. W. Gill and J. A. Pople, Phys. Rev. A, 47, 2383 (1993).
- (1993) Phys. Rev. A , vol.47 , pp. 2383
- Gill, P.M.W.¹ Pople, J.A.²

14
- 0007657955
- A. Lembarki, F. Rogemond, and H. Chermette, Phys. Rev. A, 52, 3704 (1995).
- (1995) Phys. Rev. A , vol.52 , pp. 3704
- Lembarki, A.¹ Rogemond, F.² Chermette, H.³

15
- 0000455283
- P. M. W. Gill, Mol. Phys., 89, 433 (1996).
- (1996) Mol. Phys. , vol.89 , pp. 433
- Gill, P.M.W.¹

16
- 4243943295
- J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett., 77, 3865 (1996).
- (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

17
- 0000467832
- G. J. Laming, V. Termath, and N. C. Handy, J. Chem. Phys., 99, 8765 (1993).
- (1993) J. Chem. Phys. , vol.99 , pp. 8765
- Laming, G.J.¹ Termath, V.² Handy, N.C.³

18
- 0031581774
- R. Neumann and N. C. Handy, Chem. Phys. Lett., 266, 16 (1997).
- (1997) Chem. Phys. Lett. , vol.266 , pp. 16
- Neumann, R.¹ Handy, N.C.²

19
- 0001713395
- M. Levy and J. P. Perdew, Phys. Rev. A, 32, 2010 (1985).
- (1985) Phys. Rev. A , vol.32 , pp. 2010
- Levy, M.¹ Perdew, J.P.²

20
- 0000729632
- M. Levy and J. P. Perdew, Phys. Rev. B, 48, 11638 (1993).
- (1993) Phys. Rev. B , vol.48 , pp. 11638
- Levy, M.¹ Perdew, J.P.²

21
- 84983920937
- E. H. Lieb and S. Oxford, Int. J. Quantum Chem., 19, 427 (1981).
- (1981) Int. J. Quantum Chem. , vol.19 , pp. 427
- Lieb, E.H.¹ Oxford, S.²

22
- 85034277003
- C. Adamo and V. Barone, J. Chem. Phys., in press.
- J. Chem. Phys., in Press
- Adamo, C.¹ Barone, V.²

23
- 84981594184
- H. Chermette, A. Lembarki, P. Gulbinat, and J. Weber, Int. J. Quantum Chem., 56, 753 (1995).
- (1995) Int. J. Quantum Chem. , vol.56 , pp. 753
- Chermette, H.¹ Lembarki, A.² Gulbinat, P.³ Weber, J.⁴

24
- 34250817103
- A. D. Becke, J. Chem. Phys., 98, 1372 (1993); A. D. Becke, J. Chem. Phys., 98, 5648 (1993).
- (1993) J. Chem. Phys. , vol.98 , pp. 1372
- Becke, A.D.¹

25
- 0000189651
- A. D. Becke, J. Chem. Phys., 98, 1372 (1993); A. D. Becke, J. Chem. Phys., 98, 5648 (1993).
- (1993) J. Chem. Phys. , vol.98 , pp. 5648
- Becke, A.D.¹

26
- 0002884010
- J. Baker, J. Andzelm, M. Muir, and P. R. Taylor, Chem. Phys. Lett., 237, 53 (1995).
- (1995) Chem. Phys. Lett. , vol.237 , pp. 53
- Baker, J.¹ Andzelm, J.² Muir, M.³ Taylor, P.R.⁴

27
- 11644315965
- C. W. Bauschlicher, Chem. Phys. Lett., 246, 50 (1995).
- (1995) Chem. Phys. Lett. , vol.246 , pp. 50
- Bauschlicher, C.W.¹

28
- 33744611389
- V. Barone, J. Chem. Phys., 101, 6834 (1994).
- (1994) J. Chem. Phys. , vol.101 , pp. 6834
- Barone, V.¹

29
- 0003759441
- edited by D. P. Chong, World Scientific, Singapore
- C. Adamo and V. Barone, in: Recent Advances in Density Functional Methods (Part II), edited by D. P. Chong, World Scientific, Singapore, 1997.
- (1997) Recent Advances in Density Functional Methods (Part II)
- Adamo, C.¹ Barone, V.²

30
- 0000659222
- E. Ruiz, D. R. Salahub, and A. Vela, J. Am. Chem. Soc., 117, 1141 (1995).
- (1995) J. Am. Chem. Soc. , vol.117 , pp. 1141
- Ruiz, E.¹ Salahub, D.R.² Vela, A.³

31
- 4243476736
- J. M. Pérez-Jordà and A. D. Becke, Chem. Phys. Lett., 233, 134 (1995).
- (1995) Chem. Phys. Lett. , vol.233 , pp. 134
- Pérez-Jordà, J.M.¹ Becke, A.D.²

32
- 11144255959
- A. D. Becke, J. Chem. Phys., 104, 1040 (1996).
- (1996) J. Chem. Phys. , vol.104 , pp. 1040
- Becke, A.D.¹

33
- 0001322105
- J. P. Perdew, M. Ernzerhof, and K. Burke, J. Chem. Phys., 105, 9982 (1996).
- (1996) J. Chem. Phys. , vol.105 , pp. 9982
- Perdew, J.P.¹ Ernzerhof, M.² Burke, K.³

34
- 0041401966
- L. A. Curtiss, K. Raghavachari, G. W. Trucks and J. A. Pople, J. Chem. Phys., 94, 7221 (1991).
- (1991) J. Chem. Phys. , vol.94 , pp. 7221
- Curtiss, L.A.¹ Raghavachari, K.² Trucks, G.W.³ Pople, J.A.⁴

35
- 16444375810
- B. G. Johnson, P. M. W. Gill, and J. A. Pople, J. Chem. Phys., 98, 5612 (1993).
- (1993) J. Chem. Phys. , vol.98 , pp. 5612
- Johnson, B.G.¹ Gill, P.M.W.² Pople, J.A.³

36
- 36449000071
- V. Barone, C. Adamo, and F. Lelj, J. Chem. Phys., 102, 364 (1995).
- (1995) J. Chem. Phys. , vol.102 , pp. 364
- Barone, V.¹ Adamo, C.² Lelj, F.³

37
- 0000905542
- V. Barone and C. Adamo, J. Chem. Phys., 105, 11007 (1996).
- (1996) J. Chem. Phys. , vol.105 , pp. 11007
- Barone, V.¹ Adamo, C.²

38
- 0030568927
- M. N. Glukhovtsev, R. D. Bach, A. Pross, and L. Radom, Chem. Phys. Lett., 260, 558 (1996).
- (1996) Chem. Phys. Lett. , vol.260 , pp. 558
- Glukhovtsev, M.N.¹ Bach, R.D.² Pross, A.³ Radom, L.⁴

39
- 84969647014
- Gaussian Inc., Pittsburgh PA
- M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, M. C. Strain, J. C. Burant, R. E. Stratmann, K. N. Kudin, G. A. Petersson, J. A. Montgomery, V. G. Zakrzewski, K. Raghavachari, P. Y. Ayala, Q. Cui, K. Morokuma, J. V. Ortiz, J. B. Foresman, B. Cioslowski, V. Barone, B. Stefanov, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, T. A. Keith, M. A. Al-Laham, A. Nanayakkara, M. Challacombe, C. Y. Peng, J. P. Stewart, C. Gonzalez, M. Head-Gordon, P. M. W. Gill, B. G. Johnson, and J. A. Pople, Gaussian 95, Development Version, revision E.1, Gaussian Inc., Pittsburgh PA, (1997).
- (1997) Gaussian 95, Development Version, Revision E.1
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³ Scuseria, G.E.⁴ Robb, M.A.⁵ Cheeseman, J.R.⁶ Strain, M.C.⁷ Burant, J.C.⁸ Stratmann, R.E.⁹ Kudin, K.N.¹⁰ Petersson, G.A.¹¹ Montgomery, J.A.¹² Zakrzewski, V.G.¹³ Raghavachari, K.¹⁴ Ayala, P.Y.¹⁵ Cui, Q.¹⁶ Morokuma, K.¹⁷ Ortiz, J.V.¹⁸ Foresman, J.B.¹⁹ Cioslowski, B.²⁰ more..

40
- 0000582695
- J. A. Pople, P. M. W. Gill, and B. G. Johnson, Chem. Phys. Lett., 199, 557 (1992).
- (1992) Chem. Phys. Lett. , vol.199 , pp. 557
- Pople, J.A.¹ Gill, P.M.W.² Johnson, B.G.³

41
- 16444375810
- B. G. Johnson, P. M. W. Gill, and J. A. Pople, J. Chem. Phys., 98, 8765 (1993).
- (1993) J. Chem. Phys. , vol.98 , pp. 8765
- Johnson, B.G.¹ Gill, P.M.W.² Pople, J.A.³

42
- 0000102988
- B. G. Johnson, P. M. W. Gill, and J. A. Pople, J. Chem. Phys., 97, 7846 (1992).
- (1992) J. Chem. Phys. , vol.97 , pp. 7846
- Johnson, B.G.¹ Gill, P.M.W.² Pople, J.A.³

43
- 0345491105
- C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B, 37, 785 (1988).
- (1988) Phys. Rev. B , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

44
- 26844534384
- R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys., 72, 650 (1980).
- (1980) J. Chem. Phys. , vol.72 , pp. 650
- Krishnan, R.¹ Binkley, J.S.² Seeger, R.³ Pople, J.A.⁴

45
- 0031591331
- L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Chem. Phys. Lett., 270, 419 (1997).
- (1997) Chem. Phys. Lett. , vol.270 , pp. 419
- Curtiss, L.A.¹ Raghavachari, K.² Redfern, P.C.³ Pople, J.A.⁴

46
- 36549091139
- M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys., 80, 3265 (1984).
- (1984) J. Chem. Phys. , vol.80 , pp. 3265
- Frisch, M.J.¹ Pople, J.A.² Binkley, J.S.³

47
- 10944238050
- F. Lelj, C. Adamo, and V. Barone, Chem. Phys. Lett., 230, 189 (1994).
- (1994) Chem. Phys. Lett. , vol.230 , pp. 189
- Lelj, F.¹ Adamo, C.² Barone, V.³

48
- 0038589706
- A. G. Csazar, J. Am. Chem. Soc., 114, 9568 (1992).
- (1992) J. Am. Chem. Soc. , vol.114 , pp. 9568
- Csazar, A.G.¹

49
- 0027196663
- C. H. Hu, M. Shen, and H. F. Schaefer III, J. Am. Chem. Soc., 115, 2923 (1993).
- (1993) J. Am. Chem. Soc. , vol.115 , pp. 2923
- Hu, C.H.¹ Shen, M.² Schaefer III, H.F.³

50
- 85034304143
- S. Sirois, E. I. Proynov, D. T. Nguyen, and D. R. Salahub, J. Chem. Phys., in press.
- J. Chem. Phys., in Press
- Sirois, S.¹ Proynov, E.I.² Nguyen, D.T.³ Salahub, D.R.⁴

51
- 0000694061
- K. Iijima, K. Tanaka, and S. Onuma, J. Mol. Struct., 246, 257 (1991).
- (1991) J. Mol. Struct. , vol.246 , pp. 257
- Iijima, K.¹ Tanaka, K.² Onuma, S.³

52
- 0000375731
- E. I. Proynov, A. Vela, and D. R. Salahub, Chem. Phys. Lett., 230, 419 (1994).
- (1994) Chem. Phys. Lett. , vol.230 , pp. 419
- Proynov, E.I.¹ Vela, A.² Salahub, D.R.³

53
- 33847087332
- R. D. Suenram and F. J. Lovas, J. Am. Chem. Soc., 102, 7180 (1980).
- (1980) J. Am. Chem. Soc. , vol.102 , pp. 7180
- Suenram, R.D.¹ Lovas, F.J.²

54
- 0001470765
- N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimmer, Can. J. Chem., 70, 560 (1992).
- (1992) Can. J. Chem. , vol.70 , pp. 560
- Godbout, N.¹ Salahub, D.R.² Andzelm, J.³ Wimmer, E.⁴

55
- 0000536817
- L. Fredin and B. Nelander, J. Mol. Struct., 16, 205 (1973).
- (1973) J. Mol. Struct. , vol.16 , pp. 205
- Fredin, L.¹ Nelander, B.²

56
- 36549094737
- A. E. Reed, F. Weinhold, L. A. Curtiss, and D. J. Pochatko, J. Chem. Phys., 84, 5687 (1986).
- (1986) J. Chem. Phys. , vol.84 , pp. 5687
- Reed, A.E.¹ Weinhold, F.² Curtiss, L.A.³ Pochatko, D.J.⁴

57
- 0030197702
- E. Ruiz, D. R. Salahub, and A. Vela, J. Phys. Chem., 100, 12265 (1996).
- (1996) J. Phys. Chem. , vol.100 , pp. 12265
- Ruiz, E.¹ Salahub, D.R.² Vela, A.³

58
- 0041042305
- I. Roeggen and T. Dahl, J. Am. Chem. Soc., 114, 511 (1992).
- (1992) J. Am. Chem. Soc. , vol.114 , pp. 511
- Roeggen, I.¹ Dahl, T.²

59
- 37049088919
- A. G. Bowmaker and P. D. Boyd, J. Chem. Soc. Faraday Trans., 283, 2211 (1987).
- (1987) J. Chem. Soc. Faraday Trans. , vol.283 , pp. 2211
- Bowmaker, A.G.¹ Boyd, P.D.²

60
- 84890021933
- S. F. Boys and F. Bernardi, Mol. Phys., 19, 553 (1970).
- (1970) Mol. Phys. , vol.19 , pp. 553
- Boys, S.F.¹ Bernardi, F.²

61
- 0000916632
- H. I. Bloemink, K. Hinds, A. C. Legon, and J. C. Thorn, Chem. Phys. Lett., 223, 162 (1994).
- (1994) Chem. Phys. Lett. , vol.223 , pp. 162
- Bloemink, H.I.¹ Hinds, K.² Legon, A.C.³ Thorn, J.C.⁴

62
- 37049082470
- H. I. Bloemink, K. Hinds, A. C. Legon, and J. C. Thorn, J. Chem. Soc. Chem. Commun., 1321 (1994).
- (1994) J. Chem. Soc. Chem. Commun. , pp. 1321
- Bloemink, H.I.¹ Hinds, K.² Legon, A.C.³ Thorn, J.C.⁴

63
- 0001451394
- V. Barone, L. Orlandini, and C. Adamo, Chem. Phys. Lett., 231, 295 (1994).
- (1994) Chem. Phys. Lett. , vol.231 , pp. 295
- Barone, V.¹ Orlandini, L.² Adamo, C.³

64
- 0000964582
- C. Mijoule, Z. Latajka, and D. Borgis, Chem. Phys. Lett., 244, 432 (1994).
- (1994) Chem. Phys. Lett. , vol.244 , pp. 432
- Mijoule, C.¹ Latajka, Z.² Borgis, D.³

65
- 0002300057
- E. I. Proynov, A. Vela, and D. R. Salahub, Int. J. Quantum Chem. Symp., 29, 61 (1995).
- (1995) Int. J. Quantum Chem. Symp. , vol.29 , pp. 61
- Proynov, E.I.¹ Vela, A.² Salahub, D.R.³

66
- 0001512169
- V. Barone and C. Adamo, Int. J. Quantum Chem., 61, 429 (1997).
- (1997) Int. J. Quantum Chem. , vol.61 , pp. 429
- Barone, V.¹ Adamo, C.²

67
- 0345817207
- R. V. Stanton and K. K. Merz, J. Chem. Phys., 101, 6658 (1994).
- (1994) J. Chem. Phys. , vol.101 , pp. 6658
- Stanton, R.V.¹ Merz, K.K.²

68
- 36449002507
- L. A. Curtiss, K. Raghavachari, and J. A. Pople, J. Chem. Phys., 98, 1293 (1993).
- (1993) J. Chem. Phys. , vol.98 , pp. 1293
- Curtiss, L.A.¹ Raghavachari, K.² Pople, J.A.³

69
- 0004105855
- Wiley, New York
- N2 Mechanism, Wiley, New York, 1992.
- (1992) N2 Mechanism
- Shaik, S.S.¹ Schlegel, H.B.² Wolfe, S.³

70
- 0000328094
- T. N. Truong and E. V. Stefanovich, J. Phys. Chem., 99, 14700 (1995).
- (1995) J. Phys. Chem. , vol.99 , pp. 14700
- Truong, T.N.¹ Stefanovich, E.V.²

71
- 0000468075
- M. N. Glukhovtsev, A. Pross, and L. Radom, J. Am. Chem. Soc., 117, 2024 (1995).
- (1995) J. Am. Chem. Soc. , vol.117 , pp. 2024
- Glukhovtsev, M.N.¹ Pross, A.² Radom, L.³

72
- 0030568927
- M. N. Glukhovtsev, R. D. Bach, A. Pross, and L. Radom, Chem. Phys. Lett., 260, 558 (1996).
- (1996) Chem. Phys. Lett. , vol.260 , pp. 558
- Glukhovtsev, M.N.¹ Bach, R.D.² Pross, A.³ Radom, L.⁴

73
- 0021757397
- J. W. Larson and T. B. McMahon, J. Am. Chem. Soc., 106, 517 (1984).
- (1984) J. Am. Chem. Soc. , vol.106 , pp. 517
- Larson, J.W.¹ McMahon, T.B.²

74
- 0012611877
- S. E. Barlow, J. M. van Doren, and V. M. Bierbaum, J. Am. Chem. Soc., 116, 10645 (1994).
- (1994) J. Am. Chem. Soc. , vol.116 , pp. 10645
- Barlow, S.E.¹ Van Doren, J.M.² Bierbaum, V.M.³

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.