SCOPUS 정보 검색 플랫폼

Volumn 4, Issue 1, 2002, Pages 11-15

Methods for optimizing large molecules. Part III. An improved algorithm for geometry optimization using direct inversion in the iterative subspace (GDIIS)

(2) Farkas, Ödön a,b Schlegel, H Bernhard b

a EÖTVÖS LORÁND UNIVERSITY (Hungary)

b WAYNE STATE UNIVERSITY (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHM; ANALYTIC METHOD; ARTICLE; COMPUTER PROGRAM; ENERGY; GEOMETRY; MATHEMATICAL COMPUTING; MOLECULAR SIZE; OSCILLATION; VALIDATION PROCESS;

EID: 0036144974 PISSN: 14639076 EISSN: None Source Type: Journal
DOI: 10.1039/b108658h Document Type: Article

Times cited : (121)

References (38)

1
- 0002146543
- ed. D. R. Yarkony, World Scientific, Singapore
- (1995) Modern Electronic Structure Theory , pp. 459-500
- Schlegel, H.B.¹

2
- 0000036824
- ed. P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer and P. R. Schreiner, Wiley, New York
- (1998) Encyclopedia of Computational Chemistry , vol.2 , pp. 1136
- Schlegel, H.B.¹

3
- 15944395860
- (1979) J. Am. Chem. Soc. , vol.101 , pp. 2550
- Pulay, P.¹ Fogarasi, G.² Pang, F.³ Boggs, J.E.⁴

4
- 0000339640
- (1992) J. Am. Chem. Soc. , vol.114 , pp. 8191
- Fogarasi, G.¹ Zhou, X.² Taylor, P.W.³ Pulay, P.⁴

5
- 36449004262
- (1992) J. Chem. Phys. , vol.96 , pp. 2856
- Pulay, P.¹ Fogarasi, G.²

6
- 2442481958
- (1996) J. Comput. Chem. , vol.17 , pp. 49
- Peng, C.¹ Ayala, P.Y.² Schlegel, H.B.³ Frisch, M.J.⁴

7
- 0000989086
- (1996) J. Chem. Phys. , vol.105 , pp. 192
- Baker, J.¹ Kessi, A.² Delley, B.³

8
- 0001571001
- (1999) J. Chem. Phys. , vol.111 , pp. 9183
- Arnim, M.V.¹ Ahlrichs, R.²

9
- 0032209189
- (1998) J. Chem. Phys. , vol.109 , pp. 7100
- Farkas, Ö.¹ Schlegel, H.B.²

10
- 0001039063
- (1999) J. Chem. Phys. , vol.111 , pp. 10806
- Farkas, Ö.¹ Schlegel, H.B.²

11
- 0001493671
- (1998) J. Chem. Phys. , vol.109 , pp. 6571
- Paizs, B.¹ Fogarasi, G.² Pulay, P.³

12
- 0001292335
- (1999) J. Chem. Phys. , vol.110 , pp. 4986
- Baker, J.¹ Kinghorn, D.² Pulay, P.³

13
- 0034658025
- (2000) Phys. Chem. Chem. Phys. , vol.2 , pp. 2177
- Billeter, S.R.¹ Turner, A.J.² Thiel, W.³

14
- 0034295238
- (2000) J. Chem. Phys. , vol.113 , pp. 6566
- Paizs, B.¹ Baker, J.² Suhai, S.³ Pulay, P.⁴

15
- 0035827198
- (2001) J. Chem. Phys. , vol.114 , pp. 9747
- Németh, K.¹ Coulaud, O.² Monard, G.³ Ángyán, J.G.⁴

16
- 0003768769
- Wiley, Chichester, and similar texts on optimization algorithms
- (1981) Practical Methods of Optimization
- Fletcher, R.¹

17
- 33646887390
- (1989) Math. Prog. , vol.45 , pp. 503
- Liu, D.C.¹ Nocedal, J.²

18
- 33749419794
- (1992) J. Phys. Chem. , vol.96 , pp. 9768
- Fischer, T.H.¹ Almlöf, J.²

19
- 84986524957
- (1980) Chem. Phys. Lett. , vol.73 , pp. 393
- Pulay, P.¹

20
- 44349162071
- (1982) J. Comput. Chem. , vol.3 , pp. 556
- Pulay, P.¹

21
- 0002077637
- (1984) J. Mol. Struct. THEOCHEM , vol.114 , pp. 31
- Császár, P.¹ Pulay, P.²

22
- 84988780879
- PhD (CSc) Thesis, Eötvös Loránd University and Hungarian Academy of Sciences, Budapest, (in Hungarian)
- (1995)
- Farkas, Ö.¹

23
- 0004034511
- Frank J. Seiler Res. Lab., U.S. Air Force Academy, QCPE #455, Colorado Springs, Co 80840
- MOPAC, version 5.00

24
- 0007923448
- modified version by Ö. F. for internal use at the Eötvös Loránd University, Budapest
- (1994) MOPAC, version 5.50

26
- 0342415826
- (1972) J. Am. Chem. Soc. , vol.94 , pp. 2625
- McIver Jr., J.W.¹ Komornicki, A.²

27
- 0039047376
- (1985) J. Phys. Chem. , vol.89 , pp. 52
- Banerjee, A.¹ Adams, N.² Simons, J.³ Shepard, R.⁴

28
- 84987104278
- (1990) Int. J. Quantum Chem., Quantum Chem. Symp. , vol.24 , pp. 263
- Simons, J.¹ Nichols, J.²

29
- 84986439201
- (1982) J. Comput. Chem. , vol.3 , pp. 214
- Schlegel, H.B.¹

30
- 77958398767
- (1970) J. Inst. Math. Appl. , vol.6 , pp. 76
- Broyden, C.G.¹

31
- 0014825610
- (1970) Comput. J. , vol.13 , pp. 317
- Fletcher, R.¹

32
- 84966251980
- (1970) Math. Comput. , vol.24 , pp. 23
- Goldfarb, D.¹

33
- 84968497764
- (1970) Math. Comput. , vol.24 , pp. 647
- Shanno, D.F.¹

34
- 0002340344
- ed. J. B. Rosen, O. L. Mangasarian and K. Ritter, Academic Press, New York
- (1970) Nonlinear Programing , pp. 31
- Powell, M.J.D.¹

35
- 0002008834
- (1971) Math. Prog. , vol.1 , pp. 26
- Powell, M.J.D.¹

36
- 0014785955
- (1972) Comput. J. , vol.13 , pp. 185
- Murtagh, B.¹ Sargent, R.W.H.²

37
- 84986513718
- (1994) J. Comput. Chem. , vol.15 , pp. 1
- Bofill, J.M.¹

38
- 0001630010
- (1993) J. Comput. Chem. , vol.14 , pp. 1085
- Baker, J.¹

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