The well-tempered model core potentials for the main-group elements Li-Rn

Theoretical Chemistry Accounts

Volumn 112, Issue 1, 2004, Pages 33-39

  Mane, Jonathan Y ^a   Klobukowski, Mariusz ^a  

^a UNIVERSITY OF ALBERTA   (Canada)

Author keywords

Model core potentials; Relativistic effects; Well tempered basis sets

Indexed keywords

ARGON; LITHIUM; RADON;

ARTICLE; ATOM; CALCULATION; CHEMICAL MODEL; HYBRID; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; THEORY;

EID: 2442547296     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-003-0563-y     Document Type: Article

References (30)

1. Bonifacic V, Huzinaga S (1974) J Chem Phys 60: 2779-2786
2. Bonifacic V, Huzinaga S (1975) J Chem Phys 62: 1507-1508
3. Bonifacic V, Huzinaga S (1975) J Chem Phys 62: 1509-1512
4. Bonifacic V, Huzinaga S (1976) J Chem Phys 64: 956-960
5. Bonifacic V, Huzinaga S (1976) J Chem Phys 65: 2322-2326
6. Sakai Y, Huzinaga S (1982) J Chem Phys 76: 2537-2551
7. Sakai Y, Huzinaga S (1982) J Chem Phys 76: 2552-2557
8. Bonifacic V, Huzinaga S (1975) Chem Phys Lett 36: 573-575
9. Huzinaga S (1991) J Mol Struct (THEOCHEM) 234: 51-73
10. Huzinaga S (1995) Can J Chem 73: 619-628
11. Huzinaga S (1996) Int J Quantum Chem 60: 83-90
12. Krause D, Klobukowski M (1996) Can J Chem 74: 1248-1252
13. Fedorov DG, Klobukowski M (2002) Chem Phys Lett 360: 223-228
14. Sakai Y, Miyoshi E, Klobukowski M, Huzinaga S (1997) J Chem Phys 106: 8084-8092
15. Sakai Y, Miyoshi E, Klobukowski M, Huzinaga S (1987) J Comput Chem 8: 226-255
16. Sakai Y, Miyoshi E, Klobukowski M, Huzinaga S (1987) J Comput Chem 8: 256-264
17. Klobukowski M, Huzinaga S, Sakai Y (1999) In: Leszczynski J (ed) Computational chemistry: reviews of current trends, vol 3. World Scientific, Singapore, pp 49-74
18. Mane JY, Klobukowski M (2001) J Mol Struc (THEOCHEM) 547: 163-170
19. Huzinaga S, Klobukowski M, Tatewaki H (1985) Can J Chem 63: 1812-1828
20. Huzinaga S, Miguel B (1990) Chem Phys Lett 175: 289-291
21. Nakajima T, Hirao K (1999) Chem Phys Lett 302: 383-391
22. Fedorov D, Nakajima T, Hirao K (2001) Chem Phys Lett 335: 183-187
23. Schmidt MW, Baldridge KK, Boatz JA, Jensen JH, Koseki S, Gordon MS, Nguyen KA, Windus TL, Elbert ST (1990) QCPE Bull 10: 52
24. Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su S, Windus TL, Dupuis MJ (1993) J Comput Chem 14: 1347-1363
25. Froese-Fischer C (1972) Comput Phys Commun 4: 107-116
26. Huber KP, Herzberg G Molecular spectra and molecular structure, vol 4. Van Nostrand Reinhold, New York
27. Raffenetti RC (1973) J Chem Phys 58: 4452-4458
28. Amos RD, Alberts LL, Andrews JS, Colwell SM, Handy NC, Jayatilaka D, Knowles J, Kobayashi R, Laidig KE, Laming G, Lee AM, Maslen PE, Murray CW, Rice JE, Simandiras ED, Stone AJ, Su MD, Tozer DJ (1995) CADPAC: The Cambridge analytical derivatives package, 6th edn Cambridge, UK
29. Sadlej AJ (1988) Collect Czech Chem Commun 53: 1995-2016
30. Sadlej AJ (1991) Theor Chim Acta 79: 123-140