A new look at the reduced-gradient-following path

Theoretical Chemistry Accounts

Volumn 107, Issue 3, 2002, Pages 130-139

  Crehuet, Ramon ^a   Bofill, Josep Maria ^b   Anglada, Josep Maria ^a  

^a DEPARTMENT OF ENVIRONMENTAL CHEMISTRY   (Spain)

^b UNIVERSITY OF BARCELONA   (Spain)

Author keywords

Gradient extremals; Reaction path; Reduced gradient following path; Transition states; Turning points

Indexed keywords

ALGORITHM; CHEMICAL REACTION; MATHEMATICAL ANALYSIS; MATHEMATICAL COMPUTING; REACTION ANALYSIS; REVIEW;

EID: 0036116567     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-001-0306-x     Document Type: Review

References (27)

1. Schlegel HB (1994) In: Yarkony DR (ed) Modern electronic structure theory. World Scientific, Singapore, p 459
2. Quapp W, Imig O, Heidrich D (1995) In: Heidrich D (ed) The reaction path in chemistry: current approaches and perspectives. Kluwer, Dordrecht, p 137
3. Miller WH, Handy NC, Adams JE (1980) J Chem Phys 72: 99
4. González J, Giménez X, Bofill JM (2001) J Phys Chem A 105: 5022
5. (a) Fukui K (1970) J Phys Chem 74: 4161;
6. (b) Truhlar DG, Kuppermann A (1971) J Am Chem Soc 93: 1840
7. Quapp W, Hirsch M, Imig O, Heidrich D (1998) J Comput Chem 19: 1087
8. (a) Rothman MJ, Lohr LL Jr, Ewig CS, van Wazer JR (1981) In: Truhlar DG (ed) Potential energy surfaces and dynamics calculations. Plenum, New York, p 653;
9. (b) Williams IH, Maggiora GM (1982) J Mol Struct (THEOCHEM) 89: 365
10. Quapp W, Hirsch M, Heidrich D (1998) Theor Chem Acc 100: 285
11. Anglada JM, Besalú E, Bofill JM, Crehuet R (2001) J Comput Chem 22: 387
12. Bofill JM, Anglada JM (2001) Theor Chem Acc 105: 463
13. Basilevsky MV, Shamov AG (1981) Chem Phys 60: 347
14. Hestenes MR (1980) Conjugate directions methods in optimization. Springer, Berlin Heidelberg New York
15. Hoffman DK, Nord RS, Ruedenberg K (1986) Theor Chim Acta 69: 265
16. Sun JQ, Ruedenberg K (1993) J Chem Phys 98: 9707
17. Fletcher R (1987) Practical methods of optimization. Wiley, Chichester
18. Bofill JM (1994) J Comput Chem 15: 1
19. Bofill JM, Comajuan M (1995) J Comput Chem 16: 1326
20. Eckert F, Werner H-J (1998) Theor Chem Acc 100: 21
21. Müller K, Brown L (1979) Theor Chim Acta 53: 75
22. Wolfram S (1988) Mathematica. Addison-Wesley, Redwood City, Calif, and associated computer programs
23. Stewart JJP (1983) QCPE Bull 3: 101
24. Olivella S (1984) QCPE Bull 4: 109
25. Dewar MJS, Zoebisch EG, Healy EF, Stewart JJP (1985) J Am Chem Soc 107: 3902
26. Olivella S, Solé A, Bofill JM (1990) J Am Chem Soc 112: 2160
27. Hirsch M, Quapp W, Heidrich D (1999) Phys Chem Chem Phys 1: 5291