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Volumn 23, Issue 9, 2002, Pages 920-927

Analytical energy gradient evaluation in relativistic and nonrelativistic density functional calculations

Author keywords

Analytical energy gradient; Density functional calculation; Geometry optimization; Nonrelativistic calculation; Programming; Relativistic calculation

Indexed keywords

APPROXIMATION THEORY; GEOMETRY; GRADIENT METHODS; MATHEMATICAL PROGRAMMING; NUMERICAL METHODS; SET THEORY;

ANALYTICAL ENERGY GRADIENT; ATOMIZATION ENERGIES; NONRELATIVISTIC CALCULATION; RELATIVISTIC CALCULATION;

PROBABILITY DENSITY FUNCTION;

EID: 0037099951 PISSN: 01928651 EISSN: None Source Type: Journal
DOI: 10.1002/jcc.10082 Document Type: Article

Times cited : (15)

References (39)

1
- 84931507903
- (1969) Mol Phys , vol.17 , pp. 197
- Pulay, P.¹

2
- 4243447826
- (1983) J Chem Phys , vol.78 , pp. 5044
- Pulay, P.¹

3
- 0009517657
- (1981) Chem Phys Lett , vol.83 , pp. 111
- Satoko, C.¹

4
- 0001635119
- (1984) Phys Rev , vol.B30 , pp. 1754
- Satoko, C.¹

5
- 36549093268
- (1988) J Chem Phys , vol.88 , pp. 322
- Versluis, L.¹ Ziegler, T.²

6
- 0001417828
- (1989) J Chem Phys , vol.90 , pp. 6371
- Fournier, R.¹ Andzelm, J.² Salahub, D.R.³

7
- 0041593221
- (1991) J Chem Phys , vol.95 , pp. 7401
- Fan, T.¹ Ziegler, T.²

8
- 0001765695
- (1991) J Chem Phys , vol.94 , pp. 7245
- Delley, B.¹

9
- 33744686211
- (1994) J Chem Phys , vol.100 , pp. 5785
- Delley, B.¹ Wrinn, M.² Lüthi, H.P.³

10
- 0000582695
- (1992) Chem Phys Lett , vol.199 , pp. 557
- Pople, J.A.¹ Gill, P.M.W.² Johnson, B.G.³

11
- 0002759621
- (1994) Chem Phys Lett , vol.219 , pp. 8
- Van Wüllen, C.¹

12
- 0038218089
- (1988) Chem Rev , vol.88 , pp. 563
- Pyykkö, P.¹

13
- 84981621033
- (1995) Int J Quant Chem Symp , vol.56 , pp. 477
- Schreckenback, G.¹ Ziegler, T.² Li, J.³

14
- 0344178884
- (1989) J Phys Chem , vol.93 , pp. 3050
- Ziegler, T.¹ Tschinke, V.² Baerends, E.J.³ Snijders, J.G.⁴ Ravenek, W.⁵

15
- 0001318442
- (1996) J Chem Phys , vol.105 , pp. 5485
- Van Wüllen, C.¹

16
- 0038346162
- (1998) J Chem Phys , vol.109 , pp. 392
- Van Wüllen, C.¹

17
- 0001887977
- (1999) J Comp Chem , vol.20 , pp. 51
- Van Wüllen, C.¹

18
- 3943050797
- (1986) J Phys , vol.B19 , pp. 3443
- Rutkowski, A.¹

19
- 4243616331
- (1992) Chem Phys Lett , vol.302 , pp. 383
- Franke, R.¹ Kutzelnigg, W.²

20
- 0030489377
- (1996) Chem Phys , vol.210 , pp. 413
- Nasluzov, V.A.¹ Rösch, N.²

21
- 36148931496
- (1974) Ann Phys , vol.82 , pp. 89
- Douglas, M.¹ Kroll, N.M.²

22
- 0141802068
- (1997) Ber Bunsenges Phys Chem , vol.101 , pp. 1
- Heß, B.A.¹

23
- 0000458921
- (1999) J Chem Phys , vol.110 , pp. 8943
- Van Lenthe, E.¹ Ehlers, A.² Baerends, E.J.³

24
- 0037880444
- (1993) J Chem Phys , vol.99 , pp. 4597
- Van Lenthe, E.¹ Baerends, E.J.² Snijders, J.G.³

25
- 2942550208
- (1994) J Chem Phys , vol.101 , pp. 9783
- Van Lenthe, E.¹ Baerends, E.J.² Snijders, J.G.³

26
- 0035250793
- (2001) Phys Rev , vol.A63 , pp. 022510
- Varga, S.¹ Rosén, A.² Sepp, W.D.³ Fricke, B.⁴

27
- 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

28
- 0009537665
- (1996) Acta Sci Natur Univ Pekinensis , vol.32 , pp. 172
- Hong, G.¹ Liu, W.² Li, L.³

29
- 0002027217
- (1997) Theor Chem Acc , vol.96 , pp. 75
- Liu, W.¹ Hong, G.² Dai, D.³ Li, L.⁴ Dolg, M.⁵

30
- 0000442226
- (2000) Chem Phys Lett , vol.316 , pp. 318
- Wang, F.¹ Hong, G.² Li, L.³

31
- 0042726295
- (2000) Acta Chimica Sinica , vol.12 , pp. 1499
- Wang, F.¹ Li, L.²

32
- 0001723482
- (1985) Chem Phys Lett , vol.121 , pp. 130
- Ishikawa, Y.¹ Baretty, R.² Binning R.C., Jr.³

33
- 0003363249
- (1984) J Chem Phys , vol.81 , pp. 1910
- Stanton, R.E.¹ Havriliak, S.J.²

34
- 0009482793
- Ph.D. Thesis, The University of Calgary
- (1989)
- Versluis, L.¹

35
- 0031094742
- (1997) Comput Phys Commun , vol.100 , pp. 263
- Jacobsen, H.¹ Bérces, A.² Swerhone, D.P.³ Ziegler, T.⁴

36
- 16444375810
- (1993) J Chem Phys , vol.98 , pp. 5612
- Johnson, B.G.¹ Gill, P.M.W.² Pople, J.A.³

37
- 0010163977
- (1996) J Chem Phys , vol.105 , pp. 6505
- Van Lenthe, E.¹ Snijders, J.G.² Baerends, E.J.³

38
- 0003998388
- Lide, D.R. (Editor-in-Chief); CRC Press: New York
- (1999) CRC Handbook of Chemistry and Physics, 80th Ed

39
- 4243232214
- (1959) J Chem Phys , vol.31 , pp. 1706
- De Maria, G.¹ Drowart, J.² Inghram, M.G.³

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.