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Journal of Chemical Physics

Volumn 114, Issue 19, 2001, Pages 8257-8269

The performance of density functional theory for equilibrium molecular properties of symmetry breaking molecules

(2) Cohen, Ryan D a Sherrill, C David a

a GEORGIA INSTITUTE OF TECHNOLOGY (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CHEMICAL BONDS; COMPUTER SIMULATION; FLUORINE; GROUND STATE; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; NITROGEN OXIDES; OXYGEN; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION;

COUPLED CLUSTER SINGLES AND DOUBLES; DENSITY FUNCTIONAL THEORY; EQUILIBRIUM MOLECULAR PROPERTIES; HARMONIC VIBRATIONAL FREQUENCIES; HARTREE-FOCK APPROXIMATION; SYMMETRY BREAKING MOLECULES;

MOLECULES;

EID: 0035872674 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.1365419 Document Type: Article

Times cited : (45)

References (79)

1
- 0011564270
- (1983) J. Phys. Chem. , vol.87 , pp. 4783
- Davidson, E.R.¹ Borden, W.T.²

2
- 0011646186
- (1983) J. Phys. Chem. , vol.87 , pp. 79
- Farnell, L.¹ Pople, J.A.² Radom, L.³

3
- 0000328284
- (1985) J. Chem. Phys. , vol.83 , pp. 3567
- McLean, A.D.¹ Lengsfield, B.H.² Pacansky, J.³ Ellinger, Y.⁴

4
- 0002988985
- (1989) Chem. Phys. , vol.133 , pp. 11
- Allen, W.D.¹ Horner, D.A.² DeKock, R.L.³ Remington, R.B.⁴ Schaefer, H.F.⁵

5
- 36449006655
- (1991) J. Chem. Phys. , vol.95 , pp. 7466
- Burton, N.A.¹ Yamaguchi, Y.² Alberts, I.L.³ Schaefer, H.F.⁴

6
- 43949150935
- (1994) Chem. Phys. Lett. , vol.223 , pp. 207
- Barnes, L.A.¹ Lindh, R.²

7
- 36449006663
- (1994) J. Chem. Phys. , vol.100 , pp. 224
- Lindh, R.¹ Barnes, L.A.²

8
- 0000803214
- (1997) J. Chem. Phys. , vol.107 , pp. 2525
- Crawford, T.D.¹ Stanton, J.F.² Szalay, P.³ Schaefer, H.F.⁴

9
- 0001542602
- (1997) J. Chem. Phys. , vol.107 , pp. 10626
- Crawford, T.D.¹ Stanton, J.F.² Allen, W.D.³ Schaefer, H.F.⁴

10
- 0001739899
- (1991) J. Chem. Phys. , vol.95 , pp. 6652
- Watts, J.D.¹ Bartlett, R.J.²

11
- 0000747710
- (1983) J. Chem. Phys. , vol.78 , pp. 3097
- Engelbrecht, L.¹ Liu, B.²

12
- 0001239405
- (1990) J. Chem. Phys. , vol.93 , pp. 8105
- Blahous, C.P.¹ Yates, B.F.² Xie, Y.³ Schaefer, H.F.⁴

13
- 0011702513
- (1995) Chem. Phys. , vol.197 , pp. 73
- Rauk, A.¹ Yu, D.² Borowski, P.³ Roos, B.⁴

14
- 0001257408
- (1998) J. Chem. Phys. , vol.108 , pp. 7560
- Ayala, P.Y.¹ Schlegel, H.B.²

15
- 0004909442
- (1986) Int. Rev. Phys. Chem. , vol.5 , pp. 229
- Murphy, R.¹ Schaefer, H.F.² Nobes, R.H.³ Radom, L.⁴ Pitzer, R.M.⁵

16
- 0002693113
- (1996) Int. J. Quantum Chem. , vol.58 , pp. 29
- Chandrasekher, C.A.¹ Griffith, K.S.² Gellene, G.I.³

17
- 5644303339
- (1996) J. Chem. Phys. , vol.104 , pp. 7615
- Xie, Y.¹ Allen, W.D.² Yamaguchi, Y.³ Schaefer, H.F.⁴

18
- 0000458644
- (1998) J. Chem. Phys. , vol.109 , pp. 4171
- Sherrill, C.D.¹ Kryloy, A.I.² Byrd, E.F.C.³ Head-Gordon, M.⁴

19
- 0000620745
- (1992) J. Chem. Phys. , vol.97 , pp. 5554
- Stanton, J.F.¹ Gauss, J.² Bartlett, R.J.³

20
- 0000854534
- (1999) Chem. Phys. Lett. , vol.302 , pp. 425
- Sherrill, C.D.¹ Lee, M.S.² Head-Gordon, M.³

21
- 0001122358
- (1996) J. Chem. Phys. , vol.104 , pp. 9047
- Bauernschmitt, R.¹ Ahlrichs, R.²

22
- 0001608093
- (2000) J. Chem. Phys. , vol.112 , pp. 7873
- Crawford, T.D.¹ Stanton, J.F.²

23
- 0034691920
- (2000) Mol. Phys. , vol.98 , pp. 961
- Orlova, G.¹ Goddard, J.D.²

24
- 0347170005
- (1972) J. Chem. Phys. , vol.56 , pp. 2257
- Hehre, W.J.¹ Ditchfield, R.² Pople, J.A.³

25
- 33748545144
- (1973) Theor. Chim. Acta , vol.28 , pp. 213
- Hariharan, P.C.¹ Pople, J.A.²

26
- 33746614482
- (1989) J. Chem. Phys. , vol.90 , pp. 1007
- Dunning, T.H.¹

27
- 36849140788
- (1965) J. Chem. Phys. , vol.42 , pp. 1293
- Huzinaga, S.¹

28
- 28944448300
- (1970) J. Chem. Phys. , vol.53 , pp. 2823
- Dunning, T.H.¹

29
- 0018468313
- (1979) J. Am. Chem. Soc. , vol.101 , pp. 2856
- Redmon, L.T.¹ Purvis, G.D.² Bartlett, R.J.³

30
- 85007634437
- Q-CHEM 1.2, Q-Chem, Inc., Export, PA
- (1998)
- White, C.A.¹ Kong, J.² Maurice, D.R.³ Adams, T.R.⁴

31
- 84959186380
- (1930) Proc. Cambridge Philos. Soc. , vol.26 , pp. 376
- Dirac, P.A.M.¹

32
- 0000216001
- (1980) Can. J. Phys. , vol.58 , pp. 1200
- Vosko, S.H.¹ Wilk, L.² Nusair, M.³

33
- 4243553426
- (1988) Phys. Rev. A , vol.38 , pp. 3098
- Becke, A.D.¹

34
- 0345491105
- (1988) Phys. Rev. B , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

35
- 23244460838
- (1992) Phys. Rev. B , vol.46 , pp. 6671
- Perdew, J.P.¹ Chevary, J.A.² Vosko, S.H.³ Jackson, K.A.⁴ Pederson, M.R.⁵ Singh, D.J.⁶ Fiolhais, C.⁷

36
- 34250817103
- (1993) J. Chem. Phys. , vol.98 , pp. 1372
- Becke, A.D.¹

37
- 33751157732
- (1994) J. Phys. Chem. , vol.98 , pp. 11623
- Stephens, P.J.¹ Devlin, F.J.² Chabalowski, C.F.³ Frisch, M.J.⁴

38
- 85007640110
- note

39
- 84986444438
- (1976) Int. J. Quantum Chem., Symp. , vol.10 , pp. 1
- Pople, J.A.¹ Binkley, S.² Seeger, R.³

40
- 0000122016
- (1982) J. Chem. Phys. , vol.76 , pp. 1910
- Purvis, G.D.¹ Bartlett, R.J.²

41
- 33845280230
- (1988) J. Phys. Chem. , vol.92 , pp. 3033
- Rittby, M.¹ Bartlett, R.J.²

42
- 0006244148
- (1989) Chem. Phys. Lett. , vol.157 , pp. 479
- Raghavachari, K.¹ Trucks, G.W.² Pople, J.A.³ Head-Gordon, M.⁴

43
- 0002660075
- (1991) Chem. Phys. Lett. , vol.187 , pp. 21
- Lauderdale, W.L.¹ Stannon, J.F.² Gauss, J.³ Watts, J.D.⁴ Bartlett, R.J.⁵

44
- 0001319487
- (1991) Chem. Phys. Lett. , vol.186 , pp. 130
- Knowles, P.J.¹ Andrews, J.S.² Amos, R.D.³ Handy, N.C.⁴ Pople, J.A.⁵

45
- 3643114912
- (1991) Chem. Phys. Lett. , vol.185 , pp. 256
- Amos, R.D.¹ Andrews, J.S.² Handy, N.C.³ Knowles, P.J.⁴

46
- 0001141276
- (1997) J. Chem. Phys. , vol.107 , pp. 9980
- Crawford, T.D.¹ Lee, T.J.² Handy, N.C.³ Schaefer, H.F.⁴

47
- 85007638838
- note
- Stanton, J.F.¹ Gauss, J.² Lauderdale, W.J.³ Watts, J.D.⁴ Bartlett, R.J.⁵

48
- 36749109099
- (1979) J. Chem. Phys. , vol.71 , pp. 1525
- Goddard, J.D.¹ Handy, N.C.² Schaefer, H.F.³

49
- 36449002812
- (1991) J. Chem. Phys. , vol.95 , pp. 2623
- Gauss, J.¹ Stanton, J.F.² Bartlett, R.J.³

50
- 0000830037
- (1991) Chem. Phys. Lett. , vol.182 , pp. 207
- Gauss, J.¹ Lauderdale, W.J.² Stanton, J.F.³ Watts, J.D.⁴ Bartlett, R.J.⁵

51
- 36449006622
- (1993) J. Chem. Phys. , vol.98 , pp. 8718
- Watts, J.D.¹ Gauss, J.² Bartlett, R.J.³

52
- 84987100611
- (1979) Int. J. Quantum Chem., Symp. , vol.13 , pp. 225
- Pople, J.A.¹ Krishnan, R.² Schlegel, H.B.³ Binkley, J.S.⁴

53
- 0000626808
- (1982) Chem. Phys. , vol.72 , pp. 131
- Osamura, Y.¹ Yamaguchi, Y.² Saxe, P.³ Vincent, M.A.⁴ Gaw, J.F.⁵ Schaefer, H.F.⁶

54
- 0004204994
- edited by R.J. Bartlett, Recent Advances in Computational Chemistry; (World Scientific, Singapore)
- (1997) Recent Advances in Coupled-Cluster Methods , vol.3 , pp. 49-79
- Stanton, J.F.¹ Gauss, J.²

55
- 0000772191
- (1993) Mol. Phys. , vol.79 , pp. 777
- Tozer, D.J.¹ Handy, N.C.² Amos, R.D.³ Pople, J.A.⁴ Nobes, R.H.⁵ Xie, Y.⁶ Schaefer, H.F.⁷

56
- 0004858636
- (1998) J. Chem. Phys. , vol.109 , pp. 1772
- Valeev, E.F.¹ Botee, H.F.² Schaefer, H.F.³

57
- 0000551527
- (1983) Mol. Phys. , vol.49 , pp. 475
- Tuckett, R.P.¹ Dale, A.R.² Jaffey, D.M.³ Jarrett, P.S.⁴ Kelly, T.⁵

58
- 0003919080
- (Van Nostrand Reinhold, New York)
- (1979) Constants of Diatomic Molecules
- Huber, K.P.¹ Herzberg, G.²

59
- 0001619261
- (1997) J. Chem. Phys. , vol.106 , pp. 6430
- Helgaker, T.¹ Gauss, J.² Jørgensen, P.³ Olsen, J.⁴

60
- 84873055189
- (Wiley, New York)
- (1986) Ab Initio Molecular Orbital Theory
- Hehre, W.J.¹ Radom, L.² Schleyer, P.V.R.³ Pople, J.A.⁴

61
- 36449007957
- (1994) J. Chem. Phys. , vol.100 , pp. 8186
- Martin, J.M.L.¹

62
- 4043165690
- (1993) J. Chem. Phys. , vol.98 , pp. 1336
- Thomas, J.R.¹ DeLeeuw, B.J.² Vacek, G.³ Schaefer, H.F.⁴

63
- 33847599187
- (1993) J. Chem. Phys. , vol.99 , pp. 403
- Thomas, J.R.¹ DeLeeuw, B.J.² Vacek, G.³ Crawford, T.D.⁴ Yamaguchi, Y.⁵ Schaefer, H.F.⁶

64
- 58149324166
- (1995) Chem. Phys. Lett. , vol.246 , pp. 40
- Bauschlicher, C.W.¹

65
- 0011083273
- (1996) J. Phys. Chem. , vol.100 , pp. 16502
- Scott, A.P.¹ Radom, L.²

66
- 36549098066
- (1989) J. Chem. Phys. , vol.91 , pp. 3826
- Thompson, W.E.¹ Jacox, M.E.²

67
- 36449008448
- (1994) J. Chem. Phys. , vol.100 , pp. 750
- Jacox, M.E.¹ Thompson, W.E.²

68
- 0003838469
- (Wiley-VCH, New York)
- (2000) A Chemist's Guide to Density Functional Theory
- Koch, W.¹ Holthausen, M.C.²

69
- 0000434395
- (1998) J. Phys. Chem. A , vol.102 , pp. 3169
- Hiberty, P.C.¹ Berthe-Gaujac, N.²

70
- 36449008800
- (1994) J. Chem. Phys. , vol.94 , pp. 4084
- Stanton, J.F.¹ Gauss, J.² Bartlett, R.J.³

71
- 0034301141
- (2000) J. Chem. Phys. , vol.113 , pp. 5587
- Eisfeld, W.¹ Morokuma, K.²

72
- 33748586634
- (1983) J. Phys. Chem. , vol.87 , pp. 1349
- Ishiwata, T.¹ Fujiwara, I.² Naruge, Y.³ Obi, K.⁴ Tanaka, I.⁵

73
- 85007632987
- -1 differs slightly from the literature value, presumably due to different convergence criteria

74
- 0034228236
- (2000) J. Chem. Phys. , vol.113 , pp. 1447
- Sherrill, C.D.¹ Byrd, E.F.C.² Head-Gordon, M.³

75
- 4243836505
- (1986) Chem. Phys. Lett. , vol.125 , pp. 12
- Handy, N.C.¹ Lee, T.J.² Miller, W.H.³

76
- 84981644455
- (1995) Int. J. Quantum Chem., Symp. , vol.29 , pp. 361
- Maurice, D.¹ Head-Gordon, M.²

77
- 0000613456
- (1985) J. Chem. Phys. , vol.82 , pp. 2196
- Ishiwata, T.¹ Tanaka, I.² Kawaguchi, K.³ Hirota, E.⁴

78
- 0001627958
- (1987) J. Phys. Chem. , vol.91 , pp. 2721
- Friedl, R.R.¹ Sander, S.P.²

79
- 0001151527
- (1991) J. Chem. Phys. , vol.94 , pp. 1740
- Weaver, A.¹ Arnold, D.W.² Bradforth, S.E.³ Neumark, D.M.⁴

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