Systematic Gaussian basis-set limit using completeness-optimized primitive sets. A case for magnetic properties

Journal of Computational Chemistry

Volumn 27, Issue 4, 2006, Pages 434-445

  Manninen, Pekka ^a,b   Vaara, Juha ^b  

^a AARHUS UNIVERSITY   (Denmark)

^b UNIVERSITY OF HELSINKI   (Finland)

Author keywords

Basis set completeness; Electronic structure calculations; Gaussian basis sets

Indexed keywords

ATOMS; ELECTRONIC STRUCTURE; MAGNETIC SHIELDING; MAGNETIZATION;

ATOMIC NUCLEI; BASIS-SET COMPLETENESS; COMPLETENESS PROFILE; EXPONENT RANGE; GAUSSIAN BASIS SETS; VALENCE REGION;

MAGNETIC PROPERTIES;

AMMONIA; HYDROFLUORIC ACID; METHANE; WATER;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ELECTRON; MAGNETISM; PHYSICAL CHEMISTRY;

ALGORITHMS; AMMONIA; CHEMISTRY, PHYSICAL; COMPUTER SIMULATION; ELECTRONS; HYDROFLUORIC ACID; MAGNETICS; METHANE; MODELS, MOLECULAR; WATER;

EID: 33644906106     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20358     Document Type: Article

References (45)

1. Boys, S. F. Proc R Soc Lond A 1950, 200, 542.
2. Helgaker, T.; Taylor, P. R. In Modern Electronic Structure Theory; Yarkony, D. R., Ed.; World Scientific: River Edge. 1995.
3. Davidson, E. R.; Feller, D. Chem Rev 1986, 86, 681.
4. Ditchfield, R.; Hehre, W. J.; Pople, J. A. J Chem Phys 1971, 54, 724.
5. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J Chem Phys 1980, 72, 650.
6. Schäfer, A.; Horn, H.; Ahlrichs, R. J Chem Phys 1992, 97, 2571.
7. Schäfer, A.; Huber, C.; Ahlrichs, R. J Chem Phys 1994, 100, 5829.
8. Weigend, F.; Furche, F.; Ahlrichs, R. J Chem Phys 2003, 119, 12753.
9. Dunning, T. H., Jr. J Chem Phys 1989, 90, 1007.
10. Kendall. R. A.; Dunning, T. H., Jr.; Harrison, R. J. J Chem Phys 1992, 96, 6796.
11. Woon, D. E.; Dunning, T. H., Jr. J Chem Phys 1993, 98, 1358.
12. Peterson, K. A.; Kendall, R. A.; Dunning, T. H., Jr. J Chem Phys 1993, 99, 9790.
13. Woon, D. E.; Dunning, T. H., Jr. J Chem Phys 1994, 100, 2975.
14. Woon, D. E.; Dunning, T. H., Jr. J Chem Phys 1995, 103, 4572.
15. Peterson, K. A.; Woon, D. E.; Dunning, T. H., Jr. J Chem Phys 1994, 100, 7410.
16. Wilson, A. K.; van Mourik, T.; Dunning, T. H., Jr. J Mol Struct (Theochem) 1997, 388, 339.
17. Martin, J. M. L. J Chem Phys 1994, 100, 8186.
18. Helgaker, T.; Klopper, W.; Koch, H.; Noga, J. J Chem Phys 1997, 106, 9639.
19. Halkier, A.; Helgaker, T.; Jørgensen, P.; Klopper, W.; Koch, H.; Olsen. J.; Wilson, A. Chem Phys Lett 1998, 286, 243.
20. Halkier, A.; Helgaker, T.; Jørgensen, P.; Klopper, W.; Olsen. J. Chem Phys Lett 1999, 302, 437.
21. Pawłowski, F.; Halkier, A.; Jørgensen, P.; Bak, K. L.; Helgaker, T.; Klopper, W. J Chem Phys 2003, 118, 2539.
22. Halkier, A.; Klopper, W.; Helgaker. T.; Jørgensen, P. J Chem Phys 1999, 111, 4425.
23. Jensen, F. J Chem Phys 2001, 115, 9113,
24. J Chem Phys 2001, 116, 3502.
25. Jensen, F. J Chem Phys 2002, 116, 7372.
26. Jensen, F. J Chem Phys 2002, 117, 9234.
27. Jensen, F. J Chem Phys 2003, 118, 2459.
28. Jensen, F.; Helgaker, T. J Chem Phys 2004, 121, 3463.
29. Almlöf, J.; Taylor, P. R. J Chem Phys 1987, 86, 4070.
30. Oddershede, J.; Geertsen J.; Scuseria, G. E. J Phys Chem 1988, 92, 3056.
31. Helgaker, T.; Jaszuński, M.; Ruud, K.; Gorská, A. Theor Chem Acc 1998, 99, 175.
32. Kaupp, M.; Bühl, M.; Malkin V. G., (Eds.) Calculation of NMR and EPR Parameters: Theory and Applications; Helgaker, T.; Jaszuński, M.; Ruud, K.; Gorská, A. Wiley-VCH: Weinheim, 2004.
33. Kupka, T.; Ruscic, B.; Botto, R. E. J Phys Chem A 2002, 106, 10396.
34. Vaara, J.; Pyykkö, P. J Chem Phys 2003, 118, 2973.
35. Enevoldsen, T.; Oddershede, J.; Sauer, S. P. A. Theor Chem Ace 1998, 100, 275.
36. Olsen, J.; Jørgensen, P. J Chem Phys 1985, 86, 3235.
37. DALTON, a Molecular Electronic Structure Program, Release 2.0 2005 (see http://www.kjemi.uio.no/software/dalton/dalton.html).
38. Wolinski, K.; Hinton, J. F.; Pulay, P. J Am Chem Soc 1990, 112, 8251.
39. Helgaker, T.; Jørgensen, P. J Chem Phys 1991, 95, 2595.
40. Volodicheva, M. I.; Rebane, T. K. Teor Exp Chem (USSR) 1978, 14, 348.
41. Helgaker, T.; Jaszuński, M.; Ruud, K. Chem Rev 1999, 99, 293.
42. Chong, D. P. Can J Chem 1995, 73, 79.
43. Auer, A. A.; Helgaker, T.; Klopper, W. J Comp Chem 2002, 23, 420.
44. Manninen, P. 2005. See http://www.chem.helsinki.ri/~manninen/ kruununhaka.
45. Davis, L. Handbook of genetic algorithms; Van Nostrand Reinhold 1991.