SCOPUS 정보 검색 플랫폼

Journal of Computational Chemistry

Volumn 23, Issue 8, 2002, Pages 767-778

Relativistic energy-consistent pseudopotentials - Recent developments

(3) Stoll, Hermann a Metz, Bernhard a Dolg, Michael b

a UNIVERSITY OF STUTTGART (Germany)

b UNIVERSITY OF BONN (Germany)

Author keywords

Pb and Bi compounds; Pseudopotentials; Relativistic effects; Spin orbit coupling

Indexed keywords

BISMUTH COMPOUNDS; CHEMICAL BONDS; COMPUTATIONAL METHODS; ELECTRONIC STRUCTURE; GROUND STATE; HAMILTONIANS; LEAD COMPOUNDS;

PSEUDOPOTENTIALS; SPIN-ORBIT COUPLING;

QUANTUM THEORY;

EID: 0036605706 PISSN: 01928651 EISSN: None Source Type: Journal
DOI: 10.1002/jcc.10037 Document Type: Article

Times cited : (228)

References (131)

1
- 0001071018
- (1935) J Chem Phys , vol.3 , pp. 61
- Hellmann, H.¹

2
- 0001713192
- (1935) Z Phys , vol.94 , pp. 473
- Gombás, P.¹

3
- 36149026755
- (1959) Phys Rev , vol.116 , pp. 287
- Phillips, J.C.¹ Kleinman, L.²

4
- 0008038706
- (1977) J Chem Phys , vol.67 , pp. 5861
- Lee, Y.S.¹ Ermler, W.C.² Pitzer, K.S.³

5
- 0040548993
- (1978) J Phys B , vol.11 , pp. 217
- Hafner, P.¹ Schwarz, W.H.E.²

6
- 0000277673
- (1978) J Chem Phys , vol.68 , pp. 2386
- Kahn, L.R.¹ Hay, P.J.² Cowan, R.D.³

7
- 33845183667
- Atomic and molecular spin-orbit CI program package
- (1989) J Am Chem Soc , vol.111 , pp. 2500
- Chang, A.¹ Pitzer, R.M.²

8
- 0034625284
- (2000) Comput Phys Commun , vol.128 , pp. 128
- Tilson, J.L.¹ Ermler, W.C.² Pitzer, R.M.³

9
- 0035111450
- Ab initio program package
- (2001) Phys Chem Chem Phys , vol.3 , pp. 664
- Lischka, H.¹ Shepard, R.² Pitzer, R.M.³ Shavitt, I.⁴ Dallos, M.⁵ Müller, T.⁶ Szalay, P.G.⁷ Seth, M.⁸ Kedziora, G.S.⁹ Yabushita, S.¹⁰ Zhang, Z.Y.¹¹

10
- 0000195926
- (1999) J Phys Chem , vol.103 , pp. 5791
- Yabushita, S.¹ Zhang, Z.Y.² Pitzer, R.M.³

11
- 24444434383
- (1988) J Chem Phys , vol.89 , pp. 5803

12
- 11744301188
- (1988) Chem Phys Lett , vol.145 , pp. 514
- Knowles, P.J.¹ Werner, H.-J.²

13
- 0002745201
- (1992) Chem Phys Lett , vol.190 , pp. 1
- Hampel, C.¹ Peterson, K.² Werner, H.-J.³

14
- 36449001370
- (1993) J Chem Phys , vol.99 , pp. 5219
- Knowles, P.J.¹ Hampel, C.² Werner, H.-J.³

15
- 0011006010
- (1994) Chem Phys Lett , vol.227 , pp. 321
- Deegan, M.J.O.¹ Knowles, P.J.²

16
- 0034634787
- (2000) Mol Phys , vol.98 , pp. 1823
- Berning, A.¹ Schweizer, M.² Werner, H.-J.³ Knowles, P.J.⁴ Palmieri, P.⁵

17
- 0007148089
- unpublished
- Atomic and molecular spin-orbit CI program package
- Dolg, M.¹

18
- 84986506377
- (1992) J Comput Chem , vol.13 , pp. 595
- Lee, S.Y.¹ Lee, Y.S.²

19
- 0002611801
- (1998) Chem Phys Lett , vol.293 , pp. 97
- Lee, H.S.¹ Han, Y.K.² Kim, M.C.³ Bae, C.⁴ Lee, Y.S.⁵

20
- 0034228103
- (2000) J Chem Phys , vol.113 , pp. 1391
- Vallet, V.¹ Maron, L.² Teichteil, C.³ Flament, J.P.⁴

21
- 3743048569
- (1982) Phys Rev B , vol.26 , pp. 4199
- Bachelet, G.B.¹ Hamann, D.R.² Schlüter, M.³

22
- 33750532030
- (1983) J Chem Phys , vol.79 , pp. 5469
- Hay, P.J.¹

23
- 33745770836
- (1985) J Chem Phys , vol.82 , pp. 270
- Hay, P.J.¹ Wadt, W.R.²

24
- 0006073669
- (1985) J Chem Phys , vol.82 , pp. 284
- Wadt, W.R.¹ Hay, P.J.²

25
- 27344448074
- (1985) J Chem Phys , vol.82 , pp. 299
- Hay, P.J.¹ Wadt, W.R.²

26
- 0000549047
- (1998) J Chem Phys , vol.109 , pp. 3875
- Hay, P.J.¹ Martin, R.L.²

27
- 1542451966
- (1985) J Chem Phys , vol.82 , pp. 2664
- Pacios, L.F.¹ Christiansen, P.A.²

28
- 36549103818
- (1986) J Chem Phys , vol.84 , pp. 6840
- Hurley, M.M.¹ Pacios, L.F.² Christiansen, P.A.³ Ross, R.B.⁴ Ermler, W.C.⁵

29
- 36549096954
- (1987) J Chem Phys , vol.87 , pp. 2812
- LaJohn, L.A.¹ Christiansen, P.A.² Ross, R.B.³ Atashroo, T.⁴ Ermler, W.C.⁵

30
- 0000352837
- (1990) J Chem Phys , vol.93 , pp. 6654
- Ross, R.B.¹ Powers, J.M.² Atashroo, T.³ Ermler, W.C.⁴ LaJohn, L.A.⁵ Christiansen, P.A.⁶

31
- 84987123420
- (1991) Int J Quantum Chem , vol.40 , pp. 789
- Wallace, N.M.¹ Blaudeau, J.-P.² Pitzer, R.M.³

32
- 84987111620
- (1991) Int J Quantum Chem , vol.40 , pp. 829
- Ermler, W.C.¹ Ross, R.B.² Christiansen, P.A.³

33
- 36448998560
- (1994) J Chem Phys , vol.100 , pp. 8145
- Ross, R.B.¹ Gayen, S.² Ermler, W.C.³

34
- 0001360197
- (1997) J Chem Phys , vol.106 , pp. 5133
- Nash, C.S.¹ Bursten, B.E.² Ermler, W.C.³

35
- 0001333484
- (1997) J Chem Phys , vol.107 , pp. 9975
- Wildman, S.A.¹ DiLabio, G.A.² Christiansen, P.A.³

36
- 0000865083
- (1997) Int J Quantum Chem , vol.61 , pp. 943
- Blandeau, J.-P.¹ Curtiss, L.A.²

37
- 0001565304
- (1999) J Phys Chem A , vol.103 , pp. 402
- Nash, C.S.¹ Bursten, B.E.²

38
- 0005744966
- (1984) J Chem Phys , vol.81 , pp. 6026
- Stevens, W.J.¹ Basch, H.² Krauss, M.³

39
- 0001510524
- (1992) Can J Chem , vol.70 , pp. 612
- Stevens, W.J.¹ Krauss, M.² Basch, H.³ Jasien, P.G.⁴

40
- 34548254354
- (1993) J Chem Phys , vol.98 , pp. 5555
- Cundari, T.R.¹ Stevens, W.J.²

41
- 0007991593
- (1988) Mol Phys , vol.65 , pp. 295
- Bouteiller, Y.¹ Mijoule, C.² Nizam, M.³ Barthelat, J.C.⁴ Daudey, J.P.⁵ Pelissier, M.⁶ Silvi, B.⁷

42
- 0032392664
- (1998) Chem Phys , vol.237 , pp. 105
- Maron, L.¹ Teichteil, C.²

43
- 0000083717
- (1998) Phys Rev B , vol.58 , pp. 3641
- Hartwigsen, C.¹ Goedecker, S.² Hutter, J.³

44
- 0001015061
- (1991) Chem Phys Lett , vol.185 , pp. 330
- Titov, A.V.¹ Mitrushenkov, A.O.² Tupitsyn, I.I.³

45
- 0000859617
- (1994) Phys Rev A , vol.50 , pp. 2239
- Mosyagin, N.S.¹ Titov, A.V.² Tulub, A.V.³

46
- 0000748082
- (1995) Struct Chem , vol.6 , pp. 317
- Titov, A.V.¹ Mosyagin, N.S.²

47
- 0000928007
- (1995) J Chem Phys , vol.103 , pp. 6548
- Tupitsyn, I.I.¹ Mosyagin, N.S.² Titov, A.V.³

48
- 0346648707
- (1997) Int J Quantum Chem , vol.63 , pp. 1107
- Mosyagin, N.S.¹ Titov, A.V.² Latajka, Z.³

49
- 0000920717
- (1999) Int J Quantum Chem , vol.71 , pp. 359
- Titov, A.V.¹ Mosyagin, N.S.²

50
- 49049133260
- (1982) Chem Phys Lett , vol.89 , pp. 418
- Fuentealba, P.¹ Preuss, H.² Stoll, H.³ Szentpály, V.L.⁴

51
- 46949090341
- (1982) Chem Phys Lett , vol.93 , pp. 555
- Szentpály, V.L.¹ Fuentealba, P.² Preuss, H.³ Stoll, H.⁴

52
- 0000037399
- (1983) J Phys B , vol.16
- Fuentealba, P.¹ Stoll, H.² Szentpály, V.L.³ Schwerdtfeger, P.⁴ Preuss, H.⁵

53
- 0001215088
- (1984) J Chem Phys , vol.81 , pp. 2732
- Stoll, H.¹ Fuentealba, P.² Schwerdtfeger, P.³ Flad, J.⁴ Szentpály, V.L.⁵ Preuss, H.⁶

54
- 36149047330
- (1985) J Phys B , vol.18 , pp. 1287
- Fuentealba, P.¹ Szentpály, V.L.² Preuss, H.³ Stoll, H.⁴

55
- 84956064557
- (1987) Phys Sci R , vol.36 , pp. 453
- Schwerdtfeger, P.¹

56
- 36549092018
- (1987) J Chem Phys , vol.86 , pp. 866
- Dolg, M.¹ Wedig, U.² Stoll, H.³ Preuss, H.⁴

57
- 84931485363
- (1988) Mol Phys , vol.65 , pp. 1321
- Igel-Mann, G.¹ Stoll, H.² Preuss, H.³

58
- 36549092212
- (1989) J Chem Phys , vol.90 , pp. 762
- Schwerdtfeger, P.¹ Silberbach, H.² Miehlich, B.³

59
- 36549093888
- (1989) J Chem Phys , vol.90 , pp. 1730
- Dolg, M.¹ Stoll, H.² Preuss, H.³

60
- 0039128076
- (1989) J Chem Phys , vol.91 , pp. 1762
- Schwerdtfeger, P.¹ Dolg, M.² Schwarz, W.H.E.³ Bowmaker, G.A.⁴ Boyd, P.D.W.⁵

61
- 0000073650
- (1989) Theor Chim Acta , vol.75 , pp. 173
- Dolg, M.¹ Stoll, H.² Savin, A.³ Preuss, H.⁴

62
- 11744322674
- (1990) Theor Chim Acta , vol.77 , pp. 123
- Andrae, D.¹ Häussermann, U.² Dolg, M.³ Stoll, H.⁴ Preuss, H.⁵

63
- 0000566361
- (1991) J Chem Phys , vol.94 , pp. 3011
- Dolg, M.¹ Fulde, P.² Küchle, W.³ Neumann, C.S.⁴ Stoll, H.⁵

64
- 84865732662
- (1991) Mol Phys , vol.74 , pp. 1245
- Küchle, W.¹ Dolg, M.² Stoll, H.³ Preuss, H.⁴

65
- 36448999709
- (1991) J Chem Phys , vol.94 , pp. 1360
- Kaupp, M.¹ Schleyer, V.R.P.² Stoll, H.³ Preuss, H.⁴

66
- 84944675147
- (1993) Mol Phys , vol.80 , pp. 1431
- Bergner, A.¹ Dolg, M.² Küchle, W.³ Stoll, H.⁴ Preuss, H.⁵

67
- 0000856887
- (1993) Theor Chim Acta , vol.85 , pp. 441
- Dolg, M.¹ Stoll, H.² Preuss, H.³

68
- 84855850794
- (1993) Mol Phys , vol.78 , pp. 1211
- Häussermann, U.¹ Dolg, M.² Stoll, H.³ Preuss, H.⁴ Schwerdtfeger, P.⁵ Pitzer, R.M.⁶

69
- 36449007808
- (1994) J Chem Phys , vol.100 , pp. 7535
- Küchle, W.¹ Dolg, M.² Stoll, H.³ Preuss, H.⁴

70
- 0009803110
- (1995) J Chem Phys , vol.102 , pp. 8942
- Nicklass, A.¹ Dolg, M.² Stoll, H.³ Preuss, H.⁴

71
- 0000203717
- (1996) Theor Chim Acta , vol.93 , pp. 141
- Dolg, M.¹

72
- 0030583027
- (1996) Chem Phys Lett , vol.255 , pp. 274
- Leininger, T.¹ Nicklass, A.² Küchle, W.³ Stoll, H.⁴ Dolg, M.⁵ Bergner, A.⁶

73
- 0001647313
- (1997) J Chem Phys , vol.106 , pp. 3623
- Seth, M.¹ Schwerdtfeger, P.² Dolg, M.³

74
- 0031569650
- (1997) Chem Phys , vol.217 , pp. 19
- Leininger, T.¹ Berning, A.² Nicklass, A.³ Stoll, H.⁴ Werner, H.-J.⁵ Flad, H.-J.⁶

75
- 0032222232
- (1998) Theor Chem Acc , vol.99 , pp. 231
- Schautz, A.¹ Flad, H.-J.² Dolg, M.³

76
- 0032418124
- (1998) Theor Chem Acc , vol.100 , pp. 124
- Wang, Y.-X.¹ Dolg, M.²

77
- 0017009718
- (1976) J Opt Soc Am , vol.66 , pp. 1010
- Cowan, R.D.¹ Griffin, D.C.²

78
- 0000952732
- (1978) Phys Rev B , vol.18 , pp. 2701
- Wood, J.H.¹ Boring, A.M.²

79
- 0002858861
- (1995) Mol Phys , vol.86 , pp. 317
- Nicklass, A.¹ Stoll, H.²

80
- 33750896282
- (1991) Mol Phys , vol.74 , pp. 1265
- Dolg, M.¹ Küchle, W.² Stoll, H.³ Preuss, H.⁴ Schwerdtfeger, P.⁵

81
- 0009251704
- habilitation thesis, University of Stuttgart
- (1997)
- Dolg, M.¹

82
- 36549096029
- (1984) J Chem Phys , vol.80 , pp. 3297
- Müller, W.¹ Flesch, J.² Meyer, W.³

83
- 7744222524
- Atomic Numerical MCDHF Program Package
- (1989) Comput Phys Commun , vol.55 , pp. 425
- Dyall, K.G.¹ Grant, I.P.² Johnson, C.T.³ Parpia, F.A.⁴ Plummer, E.P.⁵

84
- 0009095708
- unpublished
- Supplementary Pseudopotential Adjustment Routines for GRASP
- Dolg, M.¹ Metz, B.²

85
- 0009170247
- Atomic numerical MCHF program package
- Wiley: New York
- (1976) The Hartree-Fock Method for Atoms - A Numerical Approach
- Froese Fischer, C.¹

86
- 0009095708
- unpublished
- Supplementary Pseudopotential Adjustment Routines for MCHF77
- Dolg, M.¹

87
- 0009251705
- doctoral thesis, University of Stuttgart (in preparation)
- Metz, B.¹

88
- 0034344168
- (2000) Theor Chem Acc , vol.104 , pp. 22
- Metz, B.¹ Schweizer, M.² Stoll, H.³ Dolg, M.⁴ Liu, W.⁵

89
- 0034246653
- (2000) J Chem Phys , vol.113 , pp. 2563
- Metz, B.¹ Stoll, H.² Dolg, M.³

90
- 0009248308
- unpublished
- Lim, I.¹ Schwerdtfeger, P.² Stoll, H.³

91
- 0009171322
- unpublished
- Figgen, D.¹ Stoll, H.²

92
- 0009092880
- unpublished
- Goll, E.¹ Metz, B.² Stoll, H.³

93
- 0009168639
- unpublished
- Seth, M.¹ Schwerdtfeger, P.² Dolg, M.³ Goll, E.⁴ Stoll, H.⁵

94
- 0001540555
- (2001) Chem Phys Lett , vol.345 , pp. 490
- Dolg, M.¹ Stoll, H.² Seth, M.³ Schwerdtfeger, P.⁴

95
- 0009235001
- unpublished
- Sheu, J.-H.¹ Dolg, M.²

96
- 0041857031
- (1993) J Phys Chem , vol.97 , pp. 5852
- Dolg, M.¹ Stoll, H.² Preuss, H.³ Pitzer, R.M.⁴

97
- 0001359493
- (1983) Chem Phys , vol.81 , pp. 273
- Teichteil, C.¹ Pelissier, M.² Spiegelmann, F.³

98
- 0000517732
- (1996) J Chem Phys , vol.105 , pp. 5321
- Llusar, R.¹ Casarrubios, M.² Barandiarán, Z.³ Seijo, L.⁴

99
- 33746614482
- (1989) J Chem Phys , vol.90 , pp. 1007
- Dunning T.H., Jr.¹

100
- 4143095330
- (1992) J Chem Phys , vol.96 , pp. 6796
- Kendall, R.A.¹ Dunning T.H., Jr.² Harrison, R.J.³

101
- 0003919078
- Van Nostrand-Reinhold: Princeton, NJ
- (1979) Molecular Spectra and Molecular Structure, vol. 4: Constants of Diatomic Molecules , vol.4
- Huber, K.P.¹ Herzberg, G.²

102
- 0009095709
- accepted
- Adv Quant Chem
- Liu, W.¹ Van Wüllen, C.² Han, Y.K.³ Choi, Y.J.⁴ Lee, Y.S.⁵

103
- 3843146349
- (1993) J Chem Phys , vol.98 , pp. 1358
- Woon, D.E.¹ Dunning T.H., Jr.²

104
- 0009093471

105
- 0001333484
- (1997) J Chem Phys , vol.107 , pp. 9975
- Wildman, S.A.¹ DiLabio, G.A.² Christiansen, P.A.³

106
- 0032496038
- (1998) J Chem Phys , vol.108 , pp. 7527
- DiLabio, G.A.¹ Christiansen, P.A.²

107
- 0000184026
- (1999) J Chem Phys , vol.112 , pp. 2684
- Han, Y.K.¹ Bae, C.² Son, S.K.³ Lee, Y.S.⁴

108
- 0031576304
- (1997) Chem Phys Lett , vol.277 , pp. 473
- DiLabio, G.A.¹ Christiansen, P.A.²

109
- 0001564495
- (1994) J Chem Phys , vol.100 , pp. 2989
- Alekseyev, A.B.¹ Buenker, R.J.² Liebermann, H.P.³ Hirsch, G.⁴

110
- 36449007528
- (1994) J Chem Phys , vol.100 , pp. 8956
- Alekseyev, A.B.¹ Liebermann, H.P.² Buenker, R.J.³ Hirsch, G.⁴ Li, Y.⁵

111
- 21144461833
- (1993) J. Chem Phys , vol.173 , pp. 333
- Alekseyev, A.B.¹ Liebermann, H.P.² Boustani, I.³ Hirsch, G.⁴ Buenker, R.J.⁵

112
- 21844500208
- (1995) Chem Phys , vol.198 , pp. 333
- Alekseyev, A.B.¹ Das, K.K.² Liebermann, H.P.³ Buenker, R.J.⁴ Hirsch, G.⁵

113
- 0000672740
- (1992) Chem Phys Lett , vol.190 , pp. 271
- Ziebarth, K.¹ Breidohr, R.² Shestakov, O.³ Fink, E.H.⁴

114
- 0000734244
- (1998) J Mol Spectrosc , vol.191 , pp. 108
- Ziebarth, K.¹ Setzer, K.D.² Shestakov, O.³ Fink, E.H.⁴

115
- 0029343614
- (1995) J Phys Chem , vol.99 , pp. 11350
- Drake, L.R.¹ Simons, J.W.² Oldenbourg, R.C.³

116
- 0009169049
- (1987) J Phys Chem , vol.91 , pp. 3840
- Simons, J.W.¹ Oldenbourg, R.C.² Baughcum, S.L.³

117
- 0002828965
- (1998) J Mol Spectrosc , vol.190 , pp. 28
- Shestakov, O.¹ Breidohr, R.² Demes, H.³ Setzer, K.D.⁴ Fink, E.H.⁵

118
- 0009093781
- (1991) Chem Phys , vol.155 , pp. 423
- Devore, T.C.¹ Brock, L.² Kahlscheuer, R.³ Dulaney, K.⁴ Gole, J.L.⁵

119
- 0009093782
- (1981) J Mol Spectrosc , vol.90 , pp. 481
- Jones, W.E.¹ McLean, T.D.²

120
- 0009092276
- (1994) Chem Phys Lett , vol.229 , pp. 273
- Shestakov, O.¹ Fink, E.H.²

121
- 0003153415
- (1991) Chem Phys Lett , vol.179 , pp. 95
- Fink, E.H.¹ Setzer, K.D.² Ramsay, D.A.³ Vervloet, M.⁴

122
- 0009168640
- (1993) J Chem Phys , vol.99 , pp. 5104
- Cheong, B.S.¹ Oberlander, M.D.² Kampf, R.P.³ Parson, J.M.⁴

123
- 0000014082
- (1992) Chem Phys , vol.166 , pp. 215
- Yoo, R.K.¹ Ruscic, B.² Berkowitz, J.³

124
- 21144465684
- (1993) Chem Phys , vol.174 , pp. 409
- Devore, T.C.¹ Gole, J.L.²

125
- 0009093163
- (1996) J Mol Spectrosc , vol.175 , pp. 48
- Beutel, M.¹ Setzer, K.D.² Shestakov, O.³ Fink, E.H.⁴

126
- 0001218546
- (1996) J Chem Phys , vol.105 , pp. 1052
- Leininger, T.¹ Nicklass, A.² Stoll, H.³ Dolg, M.⁴ Schwerdtfeger, P.⁵

127
- 0034319426
- (2000) J Chem Phys , vol.113 , pp. 7110
- Schwerdtfeger, P.¹ Brown, J.R.² Laerdahl, J.K.³ Stoll, H.⁴

128
- 0000616460
- (1996) Mol Phys , vol.88 , pp. 1645
- Dolg, M.¹

129
- 0000110484
- (1998) Phys Rev A , vol.57 , pp. 1721
- Liu, W.¹ Dolg, M.²

130
- 0000219267
- (1998) Phys Rev A , vol.58 , pp. 1103
- Liu, W.¹ Küchle, W.² Dolg, M.³

131
- 0035935404
- (2001) J Chem Phys , vol.115 , pp. 7348
- Cao, X.¹ Dolg, M.²

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.