Inclusion of exact exchange for self-interaction corrected H3 density functional potential energy surface

Theoretical Chemistry Accounts

Volumn 99, Issue 3, 1998, Pages 158-165

  Csonka, Gabor I ^a   Johnson, Benny G ^b  

^a BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

^b Q Chem Inc   (United States)

Author keywords

B3LYP and B3PW functionals; Hydrogen abstraction reaction barrier; Self interaction components; Self interaction corrected molecular geometries; Self interaction corrected total energies

Indexed keywords

EID: 0032383471     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002140050318     Document Type: Article

References (46)

1. Partridge H, Bauschlicher CW Jr, Stallcop JR, Levin E (1993) J Chem Phys 99: 5951
2. Johnson BG, Gonzales CA, Gill PMW, Pople JA (1994) Chem Phys Lett 221: 100, and references cited therein
3. 3 potential energy surface via anonymous ftp://ftp.cita.utoronto.ca/cita/ pgmartin/h3pes/readme
4. Warnatz J (1984) In: Gardiner WC Jr (ed) Combustion chemistry. Springer, Berlin Heidelberg New York
5. Hucknall DJ (1985) In: Chemistry of hydrocarbons. Chapman and Hall, London
6. Gonzalez C, MacDouall JJM, Schlegel HB (1990) J Chem Phys 94: 7467
7. Shatz GC, Wagner AF, Dunning TH Jr (1984) J Phys Chem 88: 221
8. Kreevoy MM, Truhlar DG (1986) In: Bernasconi CF (ed) Investigation of rates and mechanisms of reactions. Wiley, New York, and references cited therein
9. Kohn W, Sham L (1965) J Phys Rev A140: 1133
10. Perdew JP, Parr RG, Levy M, Balduz JL Jr (1982) Phys Rev Lett 46: 1691
11. Ernzerhof M, Perdew JP, Burke K (1996) In: Nalewajski RF (ed) Density functional theory. Topics in current chemistry. Springer, Berlin Heidelberg New York, pp 3
12. (a) Perdew JP, Wang Y (1986) Phys Rev B 33: 8800;
13. (b) Perdew JP (1986) Phys Rev B 33: 8822
14. Becke AD (1986) J Chem Phys 84: 4524
15. Becke AD (1988) Phys Rev A 38: 3098
16. Lee C, Yana W, Parr RG (1988) Phys Rev B 37: 785
17. Becke AD (1992) J Chem Phys 96: 2155, J Chem Phys (1992) 97: 9173
18. Becke AD (1992) J Chem Phys 96: 2155, J Chem Phys (1992) 97: 9173
19. Langreth DC, Perdew JP (1977) Phys Rev B 15: 2884, and references cited therein
20. Becke AD (1993) J Chem Phys 98: 5648
21. Becke AD (1996) J Chem Phys 104: 1040
22. Baker J, Muir M, Andzelm J (1995) J Chem Phys 102: 2063
23. Baker J, Andzelm J, Muir M, Taylor PR (1995) Chem Phys Lett 237: 53
24. Perdew JP, Zunger A (1981) Phys Rev B 23: 5048, and references cited therein
25. Perdew JP (1990) In: Trickey SB (ed) Density functional theory of many-fermion systems. Advances in quantum chemistry, vol 21. Academic Press, New York
26. Li Y, Krieger JB (1990) Phys Rev A 41: 1701
27. Lindgen I (1971) Int J Quantum Chem 4: 411
28. Chen J, Krieger JB, Li Y, Iafrate GJ (1996) Phys Rev A 54: 3939, and references therein
29. Groedecker S, Umringar C (1997) Phys Rev A 55: 1765
30. Norman MR (1983) Phys Rev B 28: 3585
31. Penderson MR, Heaton RA, Harrison JG (1989) Phys Rev b 39: 1581
32. Perdew JP (1985) In: Dreizler RM, da Providencia J (eds) Density functional methods in physics. Plenum Press, New York
33. Krieger JB, Chen J, Iafrate JG (1996) Bull Am Phys Soc 41: 748, abstracts R19 11-12
34. Krieger JB, Li Y, Iafrate JG (1992) Phys Rev A 45: 101
35. Perdew JP, Ernzerhof M (1997) In: Dobson JF, Vignale G, Das MP (eds) Electronic density functional theory: recent progress and new directions. Plenum Press, New York
36. Grabo T, Gross EKU (1995) Chem Phys Lett 240: 141
37. Colle R, Salvetti D (1975) Theor Chim Acta 37: 329
38. Colle R, Salvetti D (1979) Theor Chim Acta 53: 55
39. (a)Perdew JP (1991) In: Ziesche P, Eschrig H (eds) Electronic structure of solids '91. Akademie Verlag, Berlin, p 11;
40. (b) Perdew JP, Burke K, Wang Y (1996) Phys Rev B 54: 16533
41. Vosko SH, Wilk L, Nussair M (1980) Can J Phys 58: 1200
42. Frisch MJ, Trucks GW, Head-Gordon M, Gill PMW, Wong MW, Foresman JB, Johnson BG, Schlegel HB, Robb MA, Replogle ES, Gomperts R, Andres JL, Raghavachari JS, Binkley JS, Gonzalez C, Martin RL, Fox DJ, DeFrees DJ, Baker J, Stewart JJP, Pople JA (1995) Gaussian 94, Revision B. Gaussian, Pittsburgh, Pa
43. Q-Chem Inc., 317 Whipple Street, Pittsburgh, PA 15218, USA
44. Hehre WJ, Radom L, Schleyer PvR, Pople JA (1986) Ab initio molecular orbital theory. Wiley, New York, and references cited therein
45. Dietrich DL, Anderson J (1992) Science 258: 786
46. Schultz WR, Leroy DJ (1965) J Chem Phys 42: 3869