A correlation-consistent basis set for Fe

Theoretical Chemistry Accounts

Volumn 106, Issue 4, 2001, Pages 314-318

  Ricca, Alessandra ^a   Bauschlicher Jr , Charles W ^b  

^a ELORET CORPORATION   (United States)

^b NASA AMES RESEARCH CENTER   (United States)

Author keywords

Basis set; Correlation consistent; FeCO bond energies

Indexed keywords

EID: 0035596907     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002140100279     Document Type: Article

References (33)

1. Dunning TH (1989) J Chem Phys 90: 1007
2. Kendall RA, Dunning TH, Harrison RJ (1992) J Chem Phys 96: 6796
3. Wilson AK, van Mourik T, Dunning TH (1996) J Mol Struct (THEOCHEM) 388: 339
4. van Mourik T, Dunning TH (2000) Int J Quantum Chem 76: 205
5. Bauschlicher CW (1999) Theor Chem Acc 103: 141
6. Bartlett RJ (1981) Annu Rev Phys Chem 32: 359
7. Knowles PJ, Hampel C, Werner H-J (1993) J Chem Phys 99: 5219
8. Raghavachari K, Trucks GW, Pople JA, Head-Gordon M (1989) Chem Phys Lett 157: 479
9. Watts JD, Gauss J, Bartlett RJ (1993) J Chem Phys 98: 8718
10. Martin JML (1996) Chem Phys Lett 259: 669
11. (a) Werner H-J, Knowles PJ (1988) J Chem Phys 89: 5803;
12. (b) Knowles PJ, Werner H-J (1988) Chem Phys Lett 145: 514
13. Chong DP, Langhoff SR (1986) J Chem Phys 84: 5606
14. Hess BA (1986) Phys Rev A 33: 3742
15. Moore CE (1949) Natl Bur Stand US Circ 467
16. Becke AD (1993) J Chem Phys 98: 5648
17. Stephens PJ, Devlin FJ, Chabalowski CF, Frisch MJ (1994) J Phys Chem 98: 11623
18. Frisch MJ, Pople JA, Binkley JS (1984) J Chem Phys 80: 3265, and references therein
19. Wachters AJH (1970) J Chem Phys 52: 1033
20. Hay PJ (1977) J Chem Phys 66: 4377
21. Raghavachari K, Trucks GW (1989) J Chem Phys 91: 1062
22. Gaussian 98, Revision A.6, M. J. Frisch, et al, Gaussian, Inc., Pittsburgh PA, 1998
23. Werner H-J, Knowles PJ with contributions from Almlöf J, Amos RD, Berning A, Cooper DL, Deegan MJO, Dobbyn AJ, Eckert F, Elbert ST, Hampel C, Lindh R, Llyod AW, Meyer W, Nicklass A, Peterson K, Pitzer R, Stone AJ, Taylor PR, Mura ME, Pulay P, Schütz M, Stoll H, Thorseinsson T (1998) MOLPRO (a package of ab initio programs). University of Birmingham, UK,:
24. Almlöf J, Bauschlicher CW, Blomberg MRA, Chong DP, Heiberg A, Langhoff SR, Malmqvist P-Å, Rendell AP, Roos BO, Siegbahn PEM, Taylor PR MOLECULE-SWEDEN (an electronic structure program)
25. Partridge H (1989) J Chem Phys 90: 1043
26. Martin RL, Hay PJ (1981) J Chem Phys 75: 4539
27. Tanaka K, Shirasaka M, Tanaka T (1997) J Chem Phys 106: 6820
28. Villalta PW, Leopold DG (1993) J Chem Phys 98: 7730
29. Barnes LA, Rosi M, Bauschlicher CW (1991) J Chem Phys 94: 2031
30. Ricca A, Bauschlicher CW (1995) Theor Chim Acta 92: 123
31. Noro T, Sekiya M, Koga T, Matsuyama H (2000) Theor Chem Acc 104: 146
32. Helgaker T, Klopper W, Koch H, Noga J (1997) J Chem Phys 106: 9639
33. Sunderlin LS, Wang D, Squires RR (1992) J Phys Chem 114: 2788