SCOPUS 정보 검색 플랫폼

Journal of Chemical Theory and Computation

Volumn 7, Issue 10, 2011, Pages 3131-3142

Segmented contracted Douglas-Kroll-Hess adapted basis sets for lanthanides

(1) Dolg, Michael a

a UNIVERSITY OF COLOGNE (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 80053995788 PISSN: 15499618 EISSN: 15499626 Source Type: Journal
DOI: 10.1021/ct200504u Document Type: Article

Times cited : (37)

References (69)

1
- 26544478463
- Hess, B. A. Phys. Rev. A 1986, 33, 3742-3748
- (1986) Phys. Rev. A , vol.33 , pp. 3742-3748
- Hess, B.A.¹

2
- 80053942212
- Jansen, G.; Hess, B. A. Phys. Rev. A 1989, 39, 5016-6017
- (1989) Phys. Rev. A , vol.39 , pp. 5016-6017
- Jansen, G.¹ Hess, B.A.²

3
- 0037159961
- Wolf, A.; Reiher, M.; Hess, B. A. J. Chem. Phys. 2002, 117, 9215-9226
- (2002) J. Chem. Phys. , vol.117 , pp. 9215-9226
- Wolf, A.¹ Reiher, M.² Hess, B.A.³

4
- 80053993905
- [Online] DOI: 10.1021/cr200040s.
- Nakajima, T.; Hirao, K. Chem. Rev. 2011, [Online] DOI: 10.1021/cr200040s.
- (2011) Chem. Rev.
- Nakajima, T.¹ Hirao, K.²

5
- 0035828316
- Tsuchiya, T.; Abe, M.; Nakajima, T.; Hirao, K. J. Chem. Phys. 2001, 115, 4463-4472
- (2001) J. Chem. Phys. , vol.115 , pp. 4463-4472
- Tsuchiya, T.¹ Abe, M.² Nakajima, T.³ Hirao, K.⁴

6
- 0037088392
- Nakajima, T.; Hirao, K. J. Chem. Phys. 2002, 116, 8270-8275
- (2002) J. Chem. Phys. , vol.116 , pp. 8270-8275
- Nakajima, T.¹ Hirao, K.²

7
- 33644976000
- Sekiya, M.; Noro, T.; Miyoshi, E.; Osanai, Y.; Koga, T. J. Comput. Chem. 2006, 27, 463-470
- (2006) J. Comput. Chem. , vol.27 , pp. 463-470
- Sekiya, M.¹ Noro, T.² Miyoshi, E.³ Osanai, Y.⁴ Koga, T.⁵

8
- 75649088173
- Sekiya, M.; Noro, T.; Koga, T.; Saito, S. L. J. Comput. Chem. 2010, 31, 497-499
- (2010) J. Comput. Chem. , vol.31 , pp. 497-499
- Sekiya, M.¹ Noro, T.² Koga, T.³ Saito, S.L.⁴

9
- 33748497962
- Almlöf, J.; Taylor, P. J. Chem. Phys. 1987, 86, 4070-4077
- (1987) J. Chem. Phys. , vol.86 , pp. 4070-4077
- Almlöf, J.¹ Taylor, P.²

10
- 57149111737
- Roos, B. O.; Lindh, R.; Malmqvist, P. A.; Veryazov, V.; Widmark, P. O.; Borin, A. C. J. Phys. Chem. A 2008, 112, 11431-11435
- (2008) J. Phys. Chem. A , vol.112 , pp. 11431-11435
- Roos, B.O.¹ Lindh, R.² Malmqvist, P.A.³ Veryazov, V.⁴ Widmark, P.O.⁵ Borin, A.C.⁶

11
- 80053958172
- Gaussian Basis Sets for Quantum Mechanical (QM) Calculations
- In; Solomon, E. I. King, R. B. Scott, R. A. Wiley: New York
- Peterson, K. Gaussian Basis Sets for Quantum Mechanical (QM) Calculations. In Computational Inorganic and Bioinorganic Chemistry; Solomon, E. I.; King, R. B.; Scott, R. A., Eds.; Wiley: New York, 2009; pp 187-199.
- (2009) Computational Inorganic and Bioinorganic Chemistry , pp. 187-199
- Peterson, K.¹

12
- 73349115590
- Pantazis, D. A.; Neese, F. J. Chem. Theory Comput. 2009, 6, 2229-2238
- (2009) J. Chem. Theory Comput. , vol.6 , pp. 2229-2238
- Pantazis, D.A.¹ Neese, F.²

13
- 0001475454
- Adamo, C.; Barone, V. J. Chem. Phys. 1999, 110, 6158-6169
- (1999) J. Chem. Phys. , vol.110 , pp. 6158-6169
- Adamo, C.¹ Barone, V.²

14
- 4243943295
- Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868
- (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

15
- 4944232881
- Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1997, 78, 1396
- (1997) Phys. Rev. Lett. , vol.78 , pp. 1396
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

16
- 36549093888
- Dolg, M.; Stoll, H.; Preuß, H. J. Chem. Phys. 1989, 90, 1730-1734
- (1989) J. Chem. Phys. , vol.90 , pp. 1730-1734
- Dolg, M.¹ Stoll, H.² Preuß, H.³

17
- 0037023161
- Cao, X.; Dolg, M. THEOCHEM 2002, 581, 139-147
- (2002) THEOCHEM , vol.581 , pp. 139-147
- Cao, X.¹ Dolg, M.²

18
- 80054006315
- in press.
- Dolg, M. AIP Conf. Proc. 2011, in press.
- (2011) AIP Conf. Proc.
- Dolg, M.¹

19
- 70350309631
- Electronic structure calculations for molecules containing lanthanide atoms
- In; Gschneidner, K. A. Jr. Eyring, L. Elsevier: Amsterdam, Vol.
- Dolg, M.; Stoll, H. Electronic structure calculations for molecules containing lanthanide atoms. In Handbook on the Physics and Chemistry of Rare Earths; Gschneidner, K. A., Jr.; Eyring, L., Eds.; Elsevier: Amsterdam, 1996; Vol. 22, pp 607-729.
- (1996) Handbook on the Physics and Chemistry of Rare Earths , vol.22 , pp. 607-729
- Dolg, M.¹ Stoll, H.²

20
- 34247546497
- accessed August 19
- Werner, H.-J.; Knowles, P. J. MOLPRO 2006.1. http://www.molpro.net (accessed August 19, 2011).
- (2011) MOLPRO 2006.1
- Werner, H.-J.¹ Knowles, P.J.²

21
- 0037780883
- Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1985, 82, 5053-5063
- (1985) J. Chem. Phys. , vol.82 , pp. 5053-5063
- Werner, H.-J.¹ Knowles, P.J.²

22
- 5944242677
- Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1985, 115, 259-267
- (1985) Chem. Phys. Lett. , vol.115 , pp. 259-267
- Knowles, P.J.¹ Werner, H.-J.²

23
- 80053972199
- Unpublished
- Dolg, M. Fortran code for basis set and geometry optimizations. Unpublished.
- Fortran code for basis set and geometry optimizations
- Dolg, M.¹

24
- 0035935404
- Cao, X.; Dolg, M. J. Chem. Phys. 2001, 115, 7348-7355
- (2001) J. Chem. Phys. , vol.115 , pp. 7348-7355
- Cao, X.¹ Dolg, M.²

25
- 0037023161
- Cao, X.; Dolg, M. THEOCHEM 2002, 581, 139-147
- (2002) THEOCHEM , vol.581 , pp. 139-147
- Cao, X.¹ Dolg, M.²

26
- 80053949632
- In preparation
- Dolg, M. In preparation, 2011.
- (2011)
- Dolg, M.¹

27
- 80053984028
- accessed August 19
- Neese, F. ORCA 2.7-00. http://www.thch.uni-bonn.de/tc/orca (accessed August 19, 2011).
- (2011) ORCA 2.7-00.
- Neese, F.¹

28
- 10844224532
- Polly, R.; Werner, H.-J.; Manby, F. R.; Knowles, P. J. Mol. Phys. 2004, 102, 2311-2321
- (2004) Mol. Phys. , vol.102 , pp. 2311-2321
- Polly, R.¹ Werner, H.-J.² Manby, F.R.³ Knowles, P.J.⁴

29
- 0031556966
- Baerends, E. J.; Branchadell, V.; Sodupe, M. Chem. Phys. Lett. 1997, 265, 481-489
- (1997) Chem. Phys. Lett. , vol.265 , pp. 481-489
- Baerends, E.J.¹ Branchadell, V.² Sodupe, M.³

30
- 0000805711
- Liu, W.; Dolg, M.; Li, L. J. Chem. Phys. 1998, 108, 2886-2895
- (1998) J. Chem. Phys. , vol.108 , pp. 2886-2895
- Liu, W.¹ Dolg, M.² Li, L.³

31
- 77956744340
- Pyykkö, P. Adv. Quantum Chem. 1978, 11, 353-409
- (1978) Adv. Quantum Chem. , vol.11 , pp. 353-409
- Pyykkö, P.¹

32
- 0038218089
- Pyykkö, P. Chem. Rev. 1988, 88, 563-594
- (1988) Chem. Rev. , vol.88 , pp. 563-594
- Pyykkö, P.¹

33
- 0000616460
- Dolg, M. Mol. Phys. 1996, 88, 1645-1655
- (1996) Mol. Phys. , vol.88 , pp. 1645-1655
- Dolg, M.¹

34
- 0034634787
- Berning, A.; Schweizer, M.; Werner, H.-J.; Knowles, P. J.; Palmieri, P. Mol. Phys. 2000, 98, 1823-1833
- (2000) Mol. Phys. , vol.98 , pp. 1823-1833
- Berning, A.¹ Schweizer, M.² Werner, H.-J.³ Knowles, P.J.⁴ Palmieri, P.⁵

35
- 0003053367
- Dolg, M.; Stoll, H.; Preuß, H. THEOCHEM 1991, 235, 67-79
- (1991) THEOCHEM , vol.235 , pp. 67-79
- Dolg, M.¹ Stoll, H.² Preuß, H.³

36
- 34548254354
- Cundari, T. R.; Stevens, W. J. J. Chem. Phys. 1993, 98, 5555-5565
- (1993) J. Chem. Phys. , vol.98 , pp. 5555-5565
- Cundari, T.R.¹ Stevens, W.J.²

37
- 0000048887
- Joubert, L.; Picard, G.; Legendre, J.-J. Inorg. Chem. 1998, 37, 1984-1991
- (1998) Inorg. Chem. , vol.37 , pp. 1984-1991
- Joubert, L.¹ Picard, G.² Legendre, J.-J.³

38
- 0034390427
- Joubert, L.; Silvi, B.; Picard, G. Theor. Chem. Acc. 2000, 104, 109-115
- (2000) Theor. Chem. Acc. , vol.104 , pp. 109-115
- Joubert, L.¹ Silvi, B.² Picard, G.³

39
- 39749168608
- Lanza, G.; Varga, Z.; Kolonits, M.; Hargittai, M. J. Chem. Phys. 2008, 128, no. 074301
- (2008) J. Chem. Phys. , vol.128 , pp. 074301
- Lanza, G.¹ Varga, Z.² Kolonits, M.³ Hargittai, M.⁴

40
- 65549126288
- Tsukamoto, S.; Mori, H.; Tatewaki, H.; Miyoshi, E. Chem. Phys. Lett. 2009, 474, 28-32
- (2009) Chem. Phys. Lett. , vol.474 , pp. 28-32
- Tsukamoto, S.¹ Mori, H.² Tatewaki, H.³ Miyoshi, E.⁴

41
- 77953476212
- Weigand, A.; Cao, X.; Yang, J.; Dolg, M. Theor. Chem. Acc. 2010, 126, 117-127
- (2010) Theor. Chem. Acc. , vol.126 , pp. 117-127
- Weigand, A.¹ Cao, X.² Yang, J.³ Dolg, M.⁴

42
- 0001000381
- Adamo, C.; Maldivi, P. J. Phys. Chem. A 1998, 102, 6812-6820
- (1998) J. Phys. Chem. A , vol.102 , pp. 6812-6820
- Adamo, C.¹ Maldivi, P.²

43
- 0002745201
- Hampel, C.; Peterson, K.; Werner, H.-J. Chem. Phys. Lett. 1992, 190, 1-12
- (1992) Chem. Phys. Lett. , vol.190 , pp. 1-12
- Hampel, C.¹ Peterson, K.² Werner, H.-J.³

44
- 36449001370
- Knowles, P. J.; Hampel, C.; Werner, H.-J. J. Chem. Phys. 1993, 99, 5219-5227
- (1993) J. Chem. Phys. , vol.99 , pp. 5219-5227
- Knowles, P.J.¹ Hampel, C.² Werner, H.-J.³

45
- 0000513709
- Jorge, F. E.; de Castro, E. V. R.; da Silva, A. B. F. J. Comput. Chem. 1997, 18, 1565-1569
- (1997) J. Comput. Chem. , vol.18 , pp. 1565-1569
- Jorge, F.E.¹ De Castro, E.V.R.² Da Silva, A.B.F.³

46
- 0001463624
- de Castro, E. V. R.; Jorge, F. E. J. Chem. Phys. 1998, 108, 5225-5229
- (1998) J. Chem. Phys. , vol.108 , pp. 5225-5229
- De Castro, E.V.R.¹ Jorge, F.E.²

47
- 0003576974
- Wiley: New York.
- Froese-Fischer, C. The Hartree-Fock Method for Atoms; Wiley: New York, 1977.
- (1977) The Hartree-Fock Method for Atoms
- Froese-Fischer, C.¹

48
- 78751516279
- The relativistic energy-consistent ab initio pseudopotential approach and its application to lanthanide and actinide compounds
- In; Hirao, K. Ishikawa, Y. World Scientific: River Edge, NJ, Vol.
- Dolg, M.; Cao, X. The relativistic energy-consistent ab initio pseudopotential approach and its application to lanthanide and actinide compounds. In Recent Advances in Computational Chemistry; Hirao, K.; Ishikawa, Y., Eds.; World Scientific: River Edge, NJ, 2009; Vol. 6, pp 1-35.
- (2009) Recent Advances in Computational Chemistry , vol.6 , pp. 1-35
- Dolg, M.¹ Cao, X.²

49
- 65249177378
- Lanthanides and Actinides: Computational Methods
- In; Solomon, E. I. King, R. B. Scott, R. A. Wiley: New York
- Dolg, M.; Cao, X. Lanthanides and Actinides: Computational Methods. In Computational Inorganic and Bioinorganic Chemistry; Solomon, E. I.; King, R. B.; Scott, R. A., Eds.; Wiley: New York, 2009; pp 503-515.
- (2009) Computational Inorganic and Bioinorganic Chemistry , pp. 503-515
- Dolg, M.¹ Cao, X.²

50
- 80053990841
- National Institute of Standards, Atomic Spectra Database. (accessed August 19).
- National Institute of Standards, Atomic Spectra Database. http://www.nist.gov/pml/data/asd.cfm (accessed August 19, 2011).
- (2011)

51
- 0034344168
- Metz, B.; Schweizer, M.; Stoll, H.; Dolg, M.; Liu, W. Theor. Chem. Acc. 2000, 104, 22-28
- (2000) Theor. Chem. Acc. , vol.104 , pp. 22-28
- Metz, B.¹ Schweizer, M.² Stoll, H.³ Dolg, M.⁴ Liu, W.⁵

52
- 0034246653
- Metz, B.; Stoll, H.; Dolg, M. J. Chem. Phys. 2000, 113, 2563-2569
- (2000) J. Chem. Phys. , vol.113 , pp. 2563-2569
- Metz, B.¹ Stoll, H.² Dolg, M.³

53
- 0346521279
- Peterson, K. A.; Figgen, D.; Goll, E.; Stoll, H.; Dolg, M. J. Chem. Phys. 2003, 119, 11113-11123
- (2003) J. Chem. Phys. , vol.119 , pp. 11113-11123
- Peterson, K.A.¹ Figgen, D.² Goll, E.³ Stoll, H.⁴ Dolg, M.⁵

54
- 14544269397
- Figgen, D.; Rauhut, G.; Dolg, M.; Stoll, H. J. Chem. Phys. 2005, 311, 227-244
- (2005) J. Chem. Phys. , vol.311 , pp. 227-244
- Figgen, D.¹ Rauhut, G.² Dolg, M.³ Stoll, H.⁴

55
- 34047140309
- Peterson, K. A.; Figgen, D.; Dolg, M.; Stoll, H. J. Chem. Phys. 2007, 126, no. 124101
- (2007) J. Chem. Phys. , vol.126 , pp. 124101
- Peterson, K.A.¹ Figgen, D.² Dolg, M.³ Stoll, H.⁴

56
- 65149088239
- Figgen, D.; Peterson, K. A.; Dolg, M.; Stoll, H. J. Chem. Phys. 2009, 130, no. 164108
- (2009) J. Chem. Phys. , vol.130 , pp. 164108
- Figgen, D.¹ Peterson, K.A.² Dolg, M.³ Stoll, H.⁴

57
- 70449413808
- Cao, X.; Dolg, M. J. Phys. Chem. A 2009, 113, 12573-12581
- (2009) J. Phys. Chem. A , vol.113 , pp. 12573-12581
- Cao, X.¹ Dolg, M.²

58
- 70350430449
- Weigand, A.; Cao, X.; Vallet, V.; Flament, J.-P.; Dolg, M. J. Phys. Chem. A 2009, 113, 11509-11516
- (2009) J. Phys. Chem. A , vol.113 , pp. 11509-11516
- Weigand, A.¹ Cao, X.² Vallet, V.³ Flament, J.-P.⁴ Dolg, M.⁵

59
- 0000110484
- Liu, W.; Dolg, M. Phys. Rev. A 1998, 57, 1721-1728
- (1998) Phys. Rev. A , vol.57 , pp. 1721-1728
- Liu, W.¹ Dolg, M.²

60
- 80054001475
- Personal communication
- Weigend, F. Personal communication, 2011.
- (2011)
- Weigend, F.¹

61
- 26244461462
- Weigend, F.; Ahlrichs, R. Phys. Chem. Chem. Phys. 2005, 7, 3297-3305
- (2005) Phys. Chem. Chem. Phys. , vol.7 , pp. 3297-3305
- Weigend, F.¹ Ahlrichs, R.²

62
- 78650641336
- Weigend, F.; Baldes, A. Phys. Chem. Chem. Phys. 2010, 133, no. 174102
- (2010) Phys. Chem. Chem. Phys. , vol.133 , pp. 174102
- Weigend, F.¹ Baldes, A.²

63
- 11144358494
- Kovacs, A.; Konings, R. J. M. J. Phys. Chem. Ref. Data 2004, 33, 377-404
- (2004) J. Phys. Chem. Ref. Data , vol.33 , pp. 377-404
- Kovacs, A.¹ Konings, R.J.M.²

64
- 45549120785
- Hargittai, M. Coord. Chem. Rev. 1988, 91, 35-88
- (1988) Coord. Chem. Rev. , vol.91 , pp. 35-88
- Hargittai, M.¹

65
- 80053979884
- Personal communication
- Pantazis, D.; Neese, F. Personal communication, 2010.
- (2010)
- Pantazis, D.¹ Neese, F.²

66
- 0029637857
- Molnár, J.; Hargittai, M. J. Phys. Chem. 1995, 99, 10780-10784
- (1995) J. Phys. Chem. , vol.99 , pp. 10780-10784
- Molnár, J.¹ Hargittai, M.²

67
- 0038179760
- Sievers, J. Z. Phys. B: Condens. Matter 1982, 45, 289-296
- (1982) Z. Phys. B: Condens. Matter , vol.45 , pp. 289-296
- Sievers, J.¹

68
- 0542380438
- Myers, C. Inorg. Chem. 1975, 14, 199-201
- (1975) Inorg. Chem. , vol.14 , pp. 199-201
- Myers, C.¹

69
- 84890021933
- Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553-566
- (1970) Mol. Phys. , vol.19 , pp. 553-566
- Boys, S.F.¹ Bernardi, F.²

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.