Fully relativistic correlated benchmark results for uranyl and a critical look at relativistic effective core potentials for uranium

Theoretical Chemistry Accounts

Volumn 107, Issue 1, 2001, Pages 22-26

  De Jong, W A ^a   Harrison, R J ^a   Nichols, J A ^a   Dixon, D A ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

Benchmark; CCSD(T); RECP; Relativistic; Uranyl

Indexed keywords

EID: 0035730765     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002140100293     Document Type: Article

References (28)

1. Cornehl HH, Heinemann C, Maralo J, Pires de Matos A, Schwarz H (1996) Angew Chem Int Ed Engl 35: 891
2. Ohwada K (1975) Spectrochim Acta A 31: 973
3. Nguyen-Trung C, Begun GM, Palmer DA (1992) Inorg Chem 31: 5280
4. McGlynn SP, Smith JK, Neely WC (1961) J Chem Phys 35: 105
5. Zhou M, Andrews L, Ismail N, Marsden C (2000) J Phys Chem A 104: 5495
6. de Jong WA, Visscher L, Nieuwpoort WC (1999) J Mol Struct 458: 41
7. Ismail N, Heully J-L, Saue T, Daudey J-P. Marsden CJ (1999) Chem Phys Lett 300: 296
8. Han Y-K, Hirao K (2000) J Chem Phys 113: 7345
9. Aerts PJC, Visser O, Visscher L, Merenga H, de Jong WA, Nieuwpoort WC (1995) MOLFDIR University of Groningen, The Netherlands
10. Dunning TH Jr (1989) J Chem Phys 90: 1007
11. Visscher L (1997) Theor Chem Acc 98: 68
12. Grant IP, Quiney HM (1988) Adv At Mol Phys 23: 37
13. Harrison R, Nichols J, Straatsma T, Dupuis M, Bylaska E, Fann G, Windus T, Apra E, Anchell J, Bernholdt D, Borowski P, Clark T, Clerc D, Dachsel H, de Jong WA, Deegan M, Dyall K, Elwood D, Fruchtl H, Glendenning E, Gutowski M, Hess A, Jaffe J, Johnson B, Ju J, Kendall R, Kobayash R, Kutteh R, Lin Z, Littlefield R, Long X, Meng B, Nieplocha J, Niu S, Rosing M, Sandrone G, Stave M, Taylor H, Thomas G, van Lenthe J, Wolinski K, Wong A, Zhang Z (2000) NWChem, a computational chemistry package for parallel computers, version 4.0. Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA
14. Hay PJ, Martin RL (1998) J Chem Phys 109: 3875
15. Hay PJ (unpublished)
16. Ermler WC, Ross RB, Christiansen PA (1991) Int J Quantum Chem 40: 829
17. Christiansen PA (private communication)
18. Küchle W. (1993) Diplomarbeit
19. Küchle W, Dolg M, Stoll H, Preuss H (1994) J Chem Phys 100: 7535
20. Kendall RA, Dunning TH Jr, Harrison RJ (1992) J Chem Phys 96: 6796
21. Godbout N, Salahub DR, Andzelm J, Wimmer E (1992) Can J Chem 70: 560
22. Slater JC (1951) Phys Rev 81: 385
23. Vosko SH. Wilk L, Nusair M (1980) Can J Phys 58: 1200
24. Becke AD (1993) J Chem Phys 98: 5648
25. Lee C, Yang W, Parr RG (1988) Phys Rev B 37: 785
26. Dunlap BI, Connolly JWD, Sabin JR (1979) J Chem Phys 71: 4993
27. Lee SY, Lee YS (1992) J Comput Chem 13: 595
28. Hay PJ, Wadt WR, Kahn LR, Raffenetti RC, Phillips DH (1979) J Chem Phys 71: 1767