SCOPUS 정보 검색 플랫폼 - 논문 보기

메뉴 건너뛰기

Journal of Physical Chemistry A

Volumn 107, Issue 47, 2003, Pages 10082-10089

Analytic and Variational Xαa in the Slater-Roothaan Method

(1) Dunlap, Brett I a

a NAVAL RESEARCH LABORATORY (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE DENSITY; DENSITY FUNCTIONAL THEORY (DFT); EXCHANGE CORRELATION POTENTIALS; GAUSSIAN BASIS SETS; MOLECULAR ORBITALS; SLATER-ROOTHAAN METHOD;

ATOMS; CHEMICAL BONDS; COMPUTATIONAL METHODS; COMPUTER SOFTWARE; DATABASE SYSTEMS; ELECTRIC CHARGE; INTEGRATION; QUANTUM THEORY;

MOLECULAR STRUCTURE;

EID: 0344984246 PISSN: 10895639 EISSN: None Source Type: Journal
DOI: 10.1021/jp0221789 Document Type: Article

Times cited : (19)

References (83)

1
- 0001263773
- Pulay, P. Adv. Chem. Phys. 1987, 69, 241.
- (1987) Adv. Chem. Phys. , vol.69 , pp. 241
- Pulay, P.¹

2
- 0042113153
- Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133.
- (1965) J. Phys. Rev. , vol.140
- Kohn, W.¹ Sham, L.²

3
- 0000189651
- Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
- (1993) J. Chem. Phys. , vol.98 , pp. 5648
- Becke, A.D.¹

4
- 84990723656
- Jones, R. S.; Mintmire, J. W.; Dunlap, B. I. Int. J. Quantum Chem. Symp. 1988, 22, 77.
- (1988) Int. J. Quantum Chem. Symp. , vol.22 , pp. 77
- Jones, R.S.¹ Mintmire, J.W.² Dunlap, B.I.³

5
- 84987089630
- Dunlap, B. I.; Cook, M. Int. J. Quantum Chem. 1986, 29, 767.
- (1986) Int. J. Quantum Chem. , vol.29 , pp. 767
- Dunlap, B.I.¹ Cook, M.²

6
- 0001610389
- Johnson, B. G.; Frisch, M. J. Chem. Phys. Lett. 1993, 216, 133.
- (1993) J. Chem. Phys. Lett. , vol.216 , pp. 133
- Johnson, B.G.¹ Frisch, M.²

7
- 0000572149
- Werpetinski, K. S.; Cook, M. Phys. Rev. A 1995, 52, 3397; J. Chem. Phys. 1997, 106, 7124.
- (1995) Phys. Rev. A , vol.52 , pp. 3397
- Werpetinski, K.S.¹ Cook, M.²

8
- 0344219113
- Werpetinski, K. S.; Cook, M. Phys. Rev. A 1995, 52, 3397; J. Chem. Phys. 1997, 106, 7124.
- (1997) J. Chem. Phys. , vol.106 , pp. 7124

9
- 26544459679
- van Wüllen, C. Chem. Phys. Lett. 1995, 245, 648.
- (1995) Chem. Phys. Lett. , vol.245 , pp. 648
- Van Wüllen, C.¹

10
- 0000442769
- Chen, X.; Langlois, J.-M.; Goddard, W. A., III Phys. Rev. B 1995, 52, 2348.
- (1995) Phys. Rev. B , vol.52 , pp. 2348
- Chen, X.¹ Langlois, J.-M.² Goddard III, W.A.³

11
- 0003460779
- McGraw-Hill: New York
- Slater, J. C. Quantum Theory of Molecules and Solids; McGraw-Hill: New York, 1974; Vol. IV.
- (1974) Quantum Theory of Molecules and Solids , vol.4
- Slater, J.C.¹

12
- 0034319689
- Delley, B. J. Chem. Phys. 2000, 113, 7756.
- (2000) J. Chem. Phys. , vol.113 , pp. 7756
- Delley, B.¹

13
- 20644438873
- te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J. Guerra, C. F.; Van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931.
- (2001) J. Comput. Chem. , vol.22 , pp. 931
- Te Velde, G.¹ Bickelhaupt, F.M.² Baerends, E.J.³ Guerra, C.F.⁴ Van Gisbergen, S.J.A.⁵ Snijders, J.G.⁶ Ziegler, T.⁷

14
- 33846410438
- Slater, J. C. Phys. Rev. 1951, 81, 385.
- (1951) Phys. Rev. , vol.81 , pp. 385
- Slater, J.C.¹

15
- 0038023343
- Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41.
- (1973) Chem. Phys. , vol.2 , pp. 41
- Baerends, E.J.¹ Ellis, D.E.² Ros, P.³

16
- 0001020259
- Sambe, H.; Felton, R. H. J. Chem. Phys. 1975, 62, 1122.
- (1975) J. Chem. Phys. , vol.62 , pp. 1122
- Sambe, H.¹ Felton, R.H.²

17
- 36749121581
- Delley, B.; Ellis, D. E. J. Chem. Phys. 1982, 76, 1949.
- (1982) J. Chem. Phys. , vol.76 , pp. 1949
- Delley, B.¹ Ellis, D.E.²

18
- 0344650579
- Kitaura, K.; Satoko, C.; Morokuma, K. Chem. Phys. Lett. 1979, 65, 206.
- (1979) Chem. Phys. Lett. , vol.65 , pp. 206
- Kitaura, K.¹ Satoko, C.² Morokuma, K.³

19
- 0001681706
- Pederson, M. R.; Jackson, K. A. Phys. Rev. B 1990, 41, 7453.
- (1990) Phys. Rev. B , vol.41 , pp. 7453
- Pederson, M.R.¹ Jackson, K.A.²

20
- 51149218062
- Kutzler, F. W.; Painter, G. S. Phys. Rev. B 1992, 45, 3236.
- (1992) Phys. Rev. B , vol.45 , pp. 3236
- Kutzler, F.W.¹ Painter, G.S.²

21
- 0000582695
- Pople, J. A.; Gill, P. M. W.; Johnson, B. G. Chem. Phys. Lett. 1992, 199, 557.
- (1992) Chem. Phys. Lett. , vol.199 , pp. 557
- Pople, J.A.¹ Gill, P.M.W.² Johnson, B.G.³

22
- 36749106524
- Dunlap, B. I.; Connolly, J. W. D.; Sabin, J. R. J. Chem. Phys. 1979, 71, 3396, 4993.
- (1979) J. Chem. Phys. , vol.71 , pp. 3396
- Dunlap, B.I.¹ Connolly, J.W.D.² Sabin, J.R.³

23
- 0003039441
- Dunlap, B. I. J. Phys. Chem. 1986, 90, 5524.
- (1986) J. Phys. Chem. , vol.90 , pp. 5524
- Dunlap, B.I.¹

24
- 0034725006
- Dunlap, B. I. J. Mol. Struct. (THEOCHEM) 2000, 501, 221; 529, 37.
- (2000) J. Mol. Struct. (THEOCHEM) , vol.501 , pp. 221
- Dunlap, B.I.¹

25
- 0034725006
- Dunlap, B. I. J. Mol. Struct. (THEOCHEM) 2000, 501, 221; 529, 37.
- J. Mol. Struct. (THEOCHEM) , vol.529 , pp. 37

26
- 0034658515
- Dunlap, B. I. Phys. Chem. Chem. Phys. 2000, 2, 2113.
- (2000) Phys. Chem. Chem. Phys. , vol.2 , pp. 2113
- Dunlap, B.I.¹

27
- 2342430094
- Roothaan, C. C. J. Rev. Mod. Phys. 1951 23, 69.
- (1951) J. Rev. Mod. Phys. , vol.23 , pp. 69
- Roothaan, C.C.¹

28
- 26544438782
- Dunlap, B. I. Acta Phys. Chem. Debr. 2002, 34-35, 267.
- (2002) Acta Phys. Chem. Debr. , vol.34-35 , pp. 267
- Dunlap, B.I.¹

29
- 0345512834
- Unpublished work
- Dunlap, B. I. Unpublished work.
- Dunlap, B.I.¹

30
- 20344381993
- Feyereisen, M.; Fitzgerald, G.; Komornicki, A. Chem. Phys. Lett. 1993, 208, 359.
- (1993) Chem. Phys. Lett. , vol.208 , pp. 359
- Feyereisen, M.¹ Fitzgerald, G.² Komornicki, A.³

31
- 0040759177
- Weigend, F.; Häser, M.; Patzelt, H.; Ahlrichs, R. Chem. Phys. Lett. 1998, 294, 143.
- (1998) Chem. Phys. Lett. , vol.294 , pp. 143
- Weigend, F.¹ Häser, M.² Patzelt, H.³ Ahlrichs, R.⁴

32
- 36849100510
- Chaney, R. C.; Tung, T. K.; Lin, C. C.; Lafon, E. E. J. Chem. Phys. 1970, 52, 361.
- (1970) J. Chem. Phys. , vol.52 , pp. 361
- Chaney, R.C.¹ Tung, T.K.² Lin, C.C.³ Lafon, E.E.⁴

33
- 0001367484
- Wang, C. S.; Callaway, J. Comput. Phys. Commun. 1978, 14, 327.
- (1978) Comput. Phys. Commun. , vol.14 , pp. 327
- Wang, C.S.¹ Callaway, J.²

34
- 0000203611
- Saunders, V. R.; Freyria-Fava, C.; Dovesi, R.; Salasco, L.; Roetti, C. Mol. Phys. 1992, 77, 629.
- (1992) Mol. Phys. , vol.77 , pp. 629
- Saunders, V.R.¹ Freyria-Fava, C.² Dovesi, R.³ Salasco, L.⁴ Roetti, C.⁵

35
- 0035281512
- Doll, K.; Saunders, V. R.; Harrision, N. M. Int. J. Quantum Chem. 2001, 82, 1.
- (2001) Int. J. Quantum Chem. , vol.82 , pp. 1
- Doll, K.¹ Saunders, V.R.² Harrision, N.M.³

36
- 0034656438
- Krack, M.; Parrinello, M. Phys. Chem. Chem. Phys. 2000 2, 2105.
- (2000) Phys. Chem. Chem. Phys. , vol.2 , pp. 2105
- Krack, M.¹ Parrinello, M.²

37
- 0036848805
- Füsti-Molnár, L.; Pulay, P. J. Chem. Phys. 2002 117, 7827.
- (2002) J. Chem. Phys. , vol.117 , pp. 7827
- Füsti-Molnár, L.¹ Pulay, P.²

38
- 0002085642
- Mintmire, J. W.; Dunlap, B. I. Phys. Rev. A 1982 25, 88.
- (1982) Phys. Rev. A , vol.25 , pp. 88
- Mintmire, J.W.¹ Dunlap, B.I.²

39
- 36749105843
- Dunlap, B. I. J. Chem. Phys. 1983, 78, 3140.
- (1983) J. Chem. Phys. , vol.78 , pp. 3140
- Dunlap, B.I.¹

40
- 37649028037
- Manby, F. R.; Knowles, P. J. Phys. Rev. Lett. 2001, 87, 163001.
- (2001) J. Phys. Rev. Lett. , vol.87 , pp. 163001
- Manby, F.R.¹ Knowles, P.²

41
- 0035935888
- Manby, F. R.; Knowles, P. J.; Lloyd, A. W. J. Chem. Phys. 2001, 115, 9144.
- (2001) J. Chem. Phys. , vol.115 , pp. 9144
- Manby, F.R.¹ Knowles, P.J.² Lloyd, A.W.³

42
- 0002934876
- Strain, M. C.; Scuseria, G. E.; Frisch, M. J. Science 1996, 271, 51.
- (1996) Science , vol.271 , pp. 51
- Strain, M.C.¹ Scuseria, G.E.² Frisch, M.J.³

43
- 12944290264
- Kutteh, R.; Aprà, E.; Nickols, J. Chem. Phys. Lett. 1995, 238, 173.
- (1995) Chem. Phys. Lett. , vol.238 , pp. 173
- Kutteh, R.¹ Aprà, E.² Nickols, J.³

44
- 0010259404
- Challacombe, M.; Schwegler, E. J. Chem. Phys. 1997, 106, 5526.
- (1997) J. Chem. Phys. , vol.106 , pp. 5526
- Challacombe, M.¹ Schwegler, E.²

45
- 0035870738
- hao, Y.; White, C. A.; Head-Gordon, M. J. Chem. Phys. 2001, 114, 6572.
- (2001) J. Chem. Phys , vol.114 , pp. 6572
- Shao, Y.¹ White, C.A.² Head-Gordon, M.³

46
- 26644445484
- Eq. III b
- Carlson, B. C.; Rushbrooke, G. S. Proc. Cambridge Philos. Soc. 46, 626, Eq. III b.
- Proc. Cambridge Philos. Soc. , vol.46 , pp. 626
- Carlson, B.C.¹ Rushbrooke, G.S.²

47
- 0003462207
- (Academic Press: New York) eq 5.17
- Judd, B. R. Angular Momentum Theory for Diatomic Molecules (Academic Press: New York, 1975) eq 5.17.
- (1975) Angular Momentum Theory for Diatomic Molecules
- Judd, B.R.¹

48
- 0000482318
- Dunlap, B. I.; Rösch, N. J. Chim. Phys. Phys.-Chim. Biol. 1989, 86, 671.
- (1989) J. Chim. Phys. Phys.-chim. Biol. , vol.86 , pp. 671
- Dunlap, B.I.¹ Rösch, N.²

49
- 0000831579
- Dunlap, B. I. Int. J. Quantum Chem. 1998, 69, 317.
- (1998) Int. J. Quantum Chem. , vol.69 , pp. 317
- Dunlap, B.I.¹

50
- 44349162071
- Pulay, P. J. Comput. Chem. 1982, 3, 556.
- (1982) J. Comput. Chem. , vol.3 , pp. 556
- Pulay, P.¹

51
- 0343747602
- Lundqvist, S., March, N. H., Eds.; Plenum: New York
- March, N. H. In Theory of the Inhomogeneous Electron Gas; Lundqvist, S., March, N. H., Eds.; Plenum: New York, 1983; p 1.
- (1983) Theory of the Inhomogeneous Electron Gas , pp. 1
- March, N.H.¹

52
- 0000236776
- Gáspár, R. Acta Phys. Hung. 1954, 3, 263.
- (1954) Acta Phys. Hung. , vol.3 , pp. 263
- Gáspár, R.¹

53
- 0001271287
- Schwarz, K. Phys. Rev. B 1972, 5, 2466.
- (1972) Phys. Rev. B , vol.5 , pp. 2466
- Schwarz, K.¹

54
- 0011155515
- Segal, G. A., Ed.; Plenum: New York
- Connolly, J. W. D. In Modern Theoretical Chemistry; Segal, G. A., Ed.; Plenum: New York, 1977; Vol. 7, p 105.
- (1977) Modern Theoretical Chemistry , vol.7 , pp. 105
- Connolly, J.W.D.¹

55
- 0345081406
- Prentice Hall, Upper Saddle River, NJ
- Ratner, M. A.; Schatz, G. C. Introduction to Quantum Mechanics in Chemistry; Prentice Hall, Upper Saddle River, NJ, 2001.
- (2001) Introduction to Quantum Mechanics in Chemistry
- Ratner, M.A.¹ Schatz, G.C.²

56
- 0011083273
- Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502.
- (1996) J. Phys. Chem. , vol.100 , pp. 16502
- Scott, A.P.¹ Radom, L.²

57
- 0342744695
- Danese, J. B.; Connolly, J. W. D. J. Chem. Phys. 1974, 61, 3063.
- (1974) J. Chem. Phys. , vol.61 , pp. 3063
- Danese, J.B.¹ Connolly, J.W.D.²

58
- 0343666134
- Fliszár S.; Desmarais, N.; Comeau, M. J. Mol. Struct. (THEOCHEM) 1991, 251, 83.
- (1991) J. Mol. Struct. (THEOCHEM) , vol.251 , pp. 83
- Fliszár, S.¹ Desmarais, N.² Comeau, M.³

59
- 0342795902
- Vauthier, E.; Blain, M.; Odiot, S.; Barone, V.; Comeau, M.; Fliszár, S. J. Mol. Struct. (THEOCHEM) 1995, 340, 63.
- (1995) J. Mol. Struct. (THEOCHEM) , vol.340 , pp. 63
- Vauthier, E.¹ Blain, M.² Odiot, S.³ Barone, V.⁴ Comeau, M.⁵ Fliszár, S.⁶

60
- 0342795901
- Vauthier, E.; Odiot, S.; Blain, M.; Fliszár, S. J. Mol. Struct. (THEOCHEM) 1998, 423, 195.
- (1998) J. Mol. Struct. (THEOCHEM) , vol.423 , pp. 195
- Vauthier, E.¹ Odiot, S.² Blain, M.³ Fliszár, S.⁴

61
- 0343851581
- Vauthier, E. C.; Cossé-Barbi, A.; Blain, M.; Fliszár, S. J. Mol. Struct. (THEOCHEM) 1999, 492, 113.
- (1999) J. Mol. Struct. (THEOCHEM) , vol.492 , pp. 113
- Vauthier, E.C.¹ Cossé-Barbi, A.² Blain, M.³ Fliszár, S.⁴

62
- 0030588908
- Warren, R. W.; Dunlap, B. I. Chem. Phys. Lett. 1996, 262, 384. Phys. Rev. A 1998, 57, 899.
- (1996) Chem. Phys. Lett. , vol.262 , pp. 384
- Warren, R.W.¹ Dunlap, B.I.²

63
- 10444235544
- Warren, R. W.; Dunlap, B. I. Chem. Phys. Lett. 1996, 262, 384. Phys. Rev. A 1998, 57, 899.
- (1998) Phys. Rev. A , vol.57 , pp. 899

64
- 0011408891
- Dunlap, B. L; Warren, R. W. Adv. Quantum Chem. 1999, 33, 167.
- (1999) Adv. Quantum Chem. , vol.33 , pp. 167
- Dunlap, B.L.¹ Warren, R.W.²

65
- 0000974024
- Dunlap, B. I.; Rösch, N. Adv. Quantum Chem. 1990, 21, 317.
- (1990) Adv. Quantum Chem. , vol.21 , pp. 317
- Dunlap, B.I.¹ Rösch, N.²

66
- 0004161838
- Cambridge University Press: Cambridge, England
- Press, W. H.; Flannery, B. P.; Teukolsky, S. A.; Vetterling, W. T. Numerical Recipes The Art of Scientific Computing; Cambridge University Press: Cambridge, England, 1986; p 309.
- (1986) Numerical Recipes the Art of Scientific Computing , pp. 309
- Press, W.H.¹ Flannery, B.P.² Teukolsky, S.A.³ Vetterling, W.T.⁴

67
- 33646833936
- Dunlap, B. I.; Brenner, D. W.; Mintmire, J. W.; Mowrey, R. C.; White, C. T. J. Phys. Chem. 1991, 95, 8737.
- (1991) J. Phys. Chem. , vol.95 , pp. 8737
- Dunlap, B.I.¹ Brenner, D.W.² Mintmire, J.W.³ Mowrey, R.C.⁴ White, C.T.⁵

68
- 0034818258
- Dunlap, B. I. Int. J. Quantum Chem. 2001, 81, 373.
- (2001) Int. J. Quantum Chem. , vol.81 , pp. 373
- Dunlap, B.I.¹

69
- 0036757895
- Dunlap, B. I. Phys. Rev. A 2002, 66, 032502; J. Chem. Phys. 2003, 118, 1036.
- (2002) Phys. Rev. A , vol.66 , pp. 032502
- Dunlap, B.I.¹

70
- 0037439970
- Dunlap, B. I. Phys. Rev. A 2002, 66, 032502; J. Chem. Phys. 2003, 118, 1036.
- (2003) J. Chem. Phys. , vol.118 , pp. 1036

71
- 34250817103
- Becke, A. D. J. Chem. Phys. 1993, 98, 1372.
- (1993) J. Chem. Phys. , vol.98 , pp. 1372
- Becke, A.D.¹

72
- 0000845442
- Dunlap, B. I. Phys. Rev. A 1990, 42, 1127.
- (1990) Phys. Rev. A , vol.42 , pp. 1127
- Dunlap, B.I.¹

73
- 26844534384
- Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
- (1980) J. Chem. Phys. , vol.72 , pp. 650
- Krishnan, R.¹ Binkley, J.S.² Seeger, R.³ Pople, J.A.⁴

74
- 0141509423
- McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639.
- (1980) J. Chem. Phys. , vol.72 , pp. 5639
- McLean, A.D.¹ Chandler, G.S.²

75
- 0344219110
- www.emsl.pnl.gov:2080/forms/basisform.html.

76
- 0000216001
- Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
- (1980) Can. J. Phys. , vol.58 , pp. 1200
- Vosko, S.H.¹ Wilk, L.² Nusair, M.³

77
- 0001470765
- Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560.
- (1992) Can. J. Chem. , vol.70 , pp. 560
- Godbout, N.¹ Salahub, D.R.² Andzelm, J.³ Wimmer, E.⁴

78
- 0026173675
- Andzelm, J.; Wimmer, E. Phys. B 1991, 172, 307; J. Chem. Phys. 1992, 96, 1280.
- (1991) Phys. B , vol.172 , pp. 307
- Andzelm, J.¹ Wimmer, E.²

79
- 3342922190
- Andzelm, J.; Wimmer, E. Phys. B 1991, 172, 307; J. Chem. Phys. 1992, 96, 1280.
- (1992) J. Chem. Phys. , vol.96 , pp. 1280

80
- 22944484208
- Eichkorn, K.; Treutler, O.; Öhm, H.; Häser, M.; Ahlrichs, R. Chem. Phys. Lett. 1995, 240, 283.
- (1995) Chem. Phys. Lett. , vol.240 , pp. 283
- Eichkorn, K.¹ Treutler, O.² Öhm, H.³ Häser, M.⁴ Ahlrichs, R.⁵

81
- 0031285825
- Eichkom, K.; Weigend, F.; Treutler, O.; Ahlrichs, R. Theor. Chem. Acc. 1997, 97, 119.
- (1997) Theor. Chem. Acc. , vol.97 , pp. 119
- Eichkom, K.¹ Weigend, F.² Treutler, O.³ Ahlrichs, R.⁴

82
- 0000244735
- St-Amant, A.; Salahub, D. R. Chem. Phys. Lett. 1990, 169, 387.
- (1990) Chem. Phys. Lett. , vol.169 , pp. 387
- St-Amant, A.¹ Salahub, D.R.²

83
- 0344650577
- The experimental values are taken from the second column of Table 2 of ref 67
- The experimental values are taken from the second column of Table 2 of ref 67.

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.