SCOPUS 정보 검색 플랫폼

Journal of Computational Chemistry

Volumn 23, Issue 8, 2002, Pages 814-823

Four-component relativistic Kohn-Sham theory

(2) Saue, Trond a Helgaker, Trygve b

a UNIVERSITÉ DE STRASBOURG (France)

b UNIVERSITY OF OSLO (Norway)

Author keywords

Four component relativistic implementation; Kohn Sham theory

Indexed keywords

CHEMICAL BONDS; ELECTRON ENERGY LEVELS; FREQUENCIES; HAMILTONIANS; OPTIMIZATION; PROBABILITY DENSITY FUNCTION; VECTORS;

VECTOR POTENTIAL;

MOLECULAR VIBRATIONS;

EID: 0036605512 PISSN: 01928651 EISSN: None Source Type: Journal
DOI: 10.1002/jcc.10066 Document Type: Article

Times cited : (170)

References (61)

1
- 44349180179
- (1871) J Russ Phys Chem Soc , vol.3 , pp. 25
- Mendeleev, D.¹

2
- 0038218089
- (1988) Chem Rev , vol.88 , pp. 563
- Pyykkö, P.¹

3
- 0343346890
- (1979) Acc Chem Res , vol.12 , pp. 276
- Pyykkö, P.¹ Desclaux, J.-P.²

4
- 0003838469
- Wiley-VCH: Weinheim
- (2000) A Chemist's Guide to Density Functional Theory
- Koch, W.¹ Holthausen, M.C.²

5
- 0001478091
- (1973) Phys Rev B , vol.7 , pp. 1912
- Rajagopal, A.K.¹ Callaway, J.²

6
- 10644250257
- (1964) Phys Rev B , vol.136 , pp. 864
- Hohenberg, P.¹ Kohn, W.²

7
- 0000378434
- (1978) J Phys C , vol.11
- Rajagopal, A.K.¹

8
- 0001351665
- (1979) J Phys C Solid State Phys , vol.12 , pp. 2977
- MacDonald, A.H.¹ Vosko, S.H.²

9
- 0001886050
- (1996) Top Curr Chem , vol.181 , pp. 1
- Engel, E.¹ Dreizler, R.M.²

10
- 0003628231
- Density Functional Theory; Series B: Physics; Gross, E. K. U.; Dreizler, R. M., Eds.; Plenum: New York
- (1995) NATO ASI Series , vol.337
- Engel, E.¹ Müller, H.² Speicher, C.³ Dreizler, R.M.⁴

11
- 0001887977
- (1999) J Comp Chem , vol.20 , pp. 51
- Van Wüllen, C.¹

12
- 0002027217
- (1997) Theor Chem Acc , vol.96 , pp. 75
- Liu, W.J.¹ Hong, G.Y.² Dai, D.D.³ Li, L.M.⁴ Dolg, M.⁵

13
- 0001719398
- (2000) J Chem Phys , vol.112 , pp. 3499
- Varga, S.¹ Fricke, B.² Nakamatsu, H.³ Mukoyama, T.⁴ Anton, J.⁵ Geschke, D.⁶ Heitmann, A.⁷ Engel, E.⁸ Bastug, T.⁹

14
- 0035829630
- (2001) J Chem Phys , vol.115 , pp. 8267
- Yanai, T.¹ Iikura, H.² Nakajima, T.³ Ishikawa, Y.⁴ Hirao, K.⁵

16
- 0009250388
- PhD thesis, University of Oslo
- (1996)
- Sane, T.¹

17
- 8344290290
- (1992) Theor Chim Acta , vol.81 , pp. 405
- Visser, O.¹ Visscher, L.² Aerts, P.J.C.³ Nieuwpoort, W.C.⁴

18
- 0000797475
- (1993) J Chem Phys , vol.99 , pp. 6704
- Visscher, L.¹ Saue, T.² Nieuwpoort, W.C.³ Fægri, K.⁴ Gropen, O.⁵

19
- 51649219063
- (1956) Nuovo Cimento Suppl , vol.4 , pp. 848
- Gell-Mann, M.¹

20
- 0003895523
- Academic Press: London
- (1976) Methods of Molecular Quantum Mechanics
- McWeeny, R.¹ Sutcliffe, B.T.²

21
- 0000291836
- (1986) Phys Rev Lett , vol.57 , pp. 1091
- Talman, J.D.¹

22
- 26744434516
- (1981) Phys Rev A , vol.24 , pp. 1167
- Mittleman, M.H.¹

23
- 0009170262
- with contributions from K. Ruud, T. Saue, and P. Taylor
- a Gaussian molecular integrals package
- Helgaker, T.¹

24
- 0001648917
- (1997) Mol Phys , vol.91 , pp. 937
- Saue, T.¹ Fægri, K.² Helgaker, T.³ Gropen, O.⁴

25
- 0001020833
- (1999) J Chem Phys , vol.111 , pp. 6211
- Saue, T.¹ Jensen, H.J.Aa.²

26
- 0003498748
- contributions from T. Andersen, K. L. Bak, V. Bakken, O. Christiansen, P. Dahle, E. K. Dalskov, T. Enevoldsen, B. Fernandez, H. Heiberg, H. Hettema, D. Jonsson, S. Kirpekar, R. Kobayashi, H. Koch, K. V. Mikkelsen, P. Norman, M. J. Packer, T. Saue, P. R. Taylor, and O. Vahtras
- (1997) Release 1.0, An ab initio electronic-structure program
- Helgaker, T.¹ Jensen, H.J.Aa.² Jørgensen, P.³ Olsen, J.⁴ Ruud, K.⁵ Ågren, H.⁶

27
- 0003990718
- Cambridge. A suite of quantum chemistry programs contributions from I. L. Alberts, J. S. Andrews, S. M. Colwell, N. C. Handy, D. Jayatilaka, P. J. Knowles, R. Kobayashi, K. E. Laidig, G. Larning, A. M. Lee, P. E. Maslen, C. W. Murray, J. E. Rice, E. D. Simandiras, A. J. Stone, M.-D. Su, and D. J. Tozer
- (1995) The Cambridge Analytical Derivative Package Issue 6
- Amos, R.D.¹

28
- 84959186380
- (1930) Proc Cambridge Philos Soc , vol.26 , pp. 376
- Dirac, P.A.M.¹

29
- 0000216001
- (1980) Can J Phys , vol.58 , pp. 1200
- Vosko, S.J.¹ Wilk, L.² Nusair, M.³

30
- 4243553426
- (1988) Phys Rev A , vol.38 , pp. 3098
- Becke, A.D.¹

31
- 0345491105
- (1988) Phys Rev B , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

32
- 0000189651
- (1993) J Chem Phys , vol.98 , pp. 5648
- Becke, A.D.¹

33
- 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

34
- 84947139439
- (1993) Mol Phys , vol.78 , pp. 997
- Murray, C.W.¹ Handy, N.C.² Laming, G.J.³

35
- 0043049887
- (1988) J Chem Phys , vol.88 , pp. 2547
- Becke, A.D.¹

36
- 0035590955
- (2001) Theor Chem Acc , vol.106 , pp. 178
- Lindh, R.¹ Malmqvist, P.Å.² Gagliardi, L.³

37
- 0142057634
- (1986) Chem Rev , vol.86 , pp. 1049
- Morse, M.D.¹

38
- 0001651060
- (1999) J Chem Phys , vol.110 , pp. 9457
- Wesendrup, R.¹ Laerdahl, J.K.² Schwerdtfeger, P.³

39
- 0033593691
- (1999) J Chem Phys , vol.110 , pp. 3730
- Liu, W.¹ Van Wüllen, C.²

40
- 0001750924
- (1999) Phys Rev A , vol.59 , pp. 4288
- Varga, S.¹ Engel, E.² Sepp, W.-D.³ Fricke, B.⁴

41
- 0009169417
- (1987) J Phys Chem , vol.91 , pp. 1084
- Neisler, R.P.¹ Pitzer, K.S.²

42
- 36749120374
- (1981) J Chem Phys , vol.74 , pp. 1271
- Ziegler, T.¹ Snijders, J.G.² Baerends, E.J.³

43
- 3843136479
- (1987) J Phys B At Mol Phys , vol.20 , pp. 1161
- Durand, G.¹ Spiegelmann, F.² Bernier, A.³

44
- 0001694527
- (1990) Chem Phys Lett , vol.169 , pp. 109
- Strömberg, D.¹ Wahlgren, U.²

45
- 0032770786
- (1999) Eur J Inorg Chem , vol.1 , pp. 633
- Ulvenlund, S.¹ Rosdahl, J.² Fischer, A.³ Schwerdtfeger, P.⁴ Kloo, L.⁵

46
- 0000730429
- (1994) Inorg Chem , vol.33 , pp. 4179
- Kaupp, M.¹ Von Schnering, H.G.²

47
- 0031285830
- (1997) Theor Chem Acc , vol.97 , pp. 177
- Laerdahl, J.K.¹ Saue, T.² Fægri, K.³

48
- 0009095423
- personal communication
- Laerdahl, J.K.¹

49
- 33746614482
- (1989) J Chem Phys , vol.90 , pp. 1007
- Dunning T.H., Jr.¹

50
- 0031281598
- (1997) At Data Nucl Data Tables , vol.67 , pp. 207
- Visscher, L.¹ Dyall, K.G.²

51
- 0031320413
- (1997) Theor Chem Acc , vol.98 , pp. 68
- Visscher, L.¹

52
- 0000010789
- (2000) J Chem Phys , vol.113 , pp. 2506
- Liu, W.¹ Van Wüllen, C.²

53
- 0000770548
- (1996) Phys Rev A , vol.54 , pp. 4775
- Mayer, M.¹ Häberlen, O.D.² Rösch, N.³

54
- 2942550208
- (1994) J Chem Phys , vol.101 , pp. 9783
- Van Lenthe, E.¹ Baerends, E.J.² Snijders, J.G.³

55
- 0010163977
- (1996) J Chem Phys , vol.105 , pp. 6505
- Van Lenthe, E.¹ Snijders, J.G.² Baerends, E.J.³

56
- 18144378706
- (1986) Phys Rev B , vol.33 , pp. 8800
- Perdew, J.P.¹

57
- 0031139306
- (1997) Chem Rev , vol.97 , pp. 597
- Pyykkö, P.¹

58
- 0001678525
- (2000) J Chem Phys , vol.113 , pp. 2508
- Varga, S.¹ Fricke, B.² Nakamatsu, H.³ Mukoyama, T.⁴ Anton, J.⁵ Geschke, D.⁶ Heitmann, A.⁷ Engel, E.⁸ Bastug, T.⁹

59
- 0001330186
- (2000) J Chem Phys , vol.112 , pp. 1809
- Hess, B.A.¹ Kaldor, U.²

60
- 0031192417
- (1997) J Phys Chem A , vol.101 , pp. 5383
- Baerends, E.J.¹ Gritsenko, O.V.²

61
- 0003919078
- Van Nostrand: New York
- (1979) Molecular Spectra and Molecular Structure Constants of Diatomic Molecules
- Huber, K.P.¹ Herzberg, G.²

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.