Reduced-size polarized basis sets for calculations of molecular electric properties. I. the basis set generation

Journal of Computational Chemistry

Volumn 26, Issue 2, 2005, Pages 145-153

  Benkova, Zuzana ^a,c   Sadlej, Andrzej J ^a   Oakes, Roma E ^b   Bell, Steven E J ^b  

^a NICOLAUS COPERNICUS UNIVERSITY   (Poland)

^b QUEEN'S UNIVERSITY BELFAST   (United Kingdom)

^c Physics and Informatics   (Slovakia)

Author keywords

Dipole moments; Dipole polarizabilities; Polarized basis sets; ZmPolX basis sets

Indexed keywords

APPROXIMATION THEORY; ELECTRIC PROPERTIES; INFRARED SPECTROSCOPY; OPTIMIZATION; POLARIZATION; RAMAN SCATTERING;

DIPOLE MOMENTS; DIPOLE POLARIZABILITIES; MOLECULAR ELECTRIC PROPERTIES; POLARIZED BASIS SETS; ZMPOIX BASIS SETS;

MOLECULAR DYNAMICS;

EID: 12444311769     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20149     Document Type: Article

References (36)

1. Feller, D.; Davidson, E. R. In Reviews in Computational Chemistry. Lipkowitz, K. B.; Boyd, D. B., Eds.; VCH: New York, 1990, p. 1.
2. Helgaker, T.; Jørgensen, P.; Olsen, J. Molecular Electronic-Structure Theory; Wiley; New York, 2000.
3. Dunning, T. H., Jr. J Chem Phys 1989, 90, 1007.
4. Woon, D. E.; Dunning, T. H., Jr. J Chem Phys 1993, 98, 1358: Woon, D. E.; Dunning, T. H., Jr. J Chem Phys 1994, 100, 2975.
5. Woon, D. E.; Dunning, T. H., Jr. J Chem Phys 1993, 98, 1358: Woon, D. E.; Dunning, T. H., Jr. J Chem Phys 1994, 100, 2975.
6. Woon, D. E.: Dunning, T. H., Jr. J Chem Phys 1995, 103, 4572; Peterson. K. A.; Wilson, A. K.; Woon, D. E.; Dunning, T. H., Jr. Theor Chem Acc 1997, 97, 251.
7. Woon, D. E.: Dunning, T. H., Jr. J Chem Phys 1995, 103, 4572; Peterson. K. A.; Wilson, A. K.; Woon, D. E.; Dunning, T. H., Jr. Theor Chem Acc 1997, 97, 251.
8. Russell, A. J.; Spackman, M. A. Mol Phys 1997, 90, 251; Russell, A. J.: Spackman, M. A. Mol Phys 2000, 98, 855, and references therein.
9. Russell, A. J.; Spackman, M. A. Mol Phys 1997, 90, 251; Russell, A. J.: Spackman, M. A. Mol Phys 2000, 98, 855, and references therein.
10. Maroulis, G. Mol Phys 1991, 74, 131; Maroulis.G. J Chem Phys 1992, 97, 4188.
11. Maroulis, G. Mol Phys 1991, 74, 131; Maroulis.G. J Chem Phys 1992, 97, 4188.
12. Černušák, I.; Kellö, V.; Sadlej, A. J. Collect Czech Chem Commun 2003, 68, 211, and references therein.
13. Sadlej, A. J. Chem Phys Lett 1977, 47, 50.
14. Sadlej, A. J. Collect Czech Chem Commun 1988, 53, 1995.
15. Sadlej, A. J. Theor Chim Acta 1991, 79, 123.
16. van Duijneveldt, F. IBM J Res Dev 1971, 945.
17. Thomas, J. R.; DeLeeuw, B. J.; Vacek, G.; Crawford, T. D.; Yamaguchi, Y.; Schaefer, H. F., III. J Chem Phys 1993, 99, 403.
18. Halls, M. D.; Schlegel, H. B. J Chem Phys 1999. 111, 8819.
19. Oakes, R. E.; Beattie, J. R.; Moss, B. W.; Bell, S. E. J. J Mol Struct (Theochem) 2002, 586, 91.
20. Oakes, R. E.; Beattie, J. R.; Moss, B. W.; Bell. S. E. J. J Mol Struct (Theochem) 2003, 626, 27.
21. Baranowska, A.: Sadlej, A. J. Chem Phys Lett. to appear.
22. Oakes, R. E.; Bell. S. E. J.; Benkova, Z.; Sadlej, A. J. Comput Chem, this issue.
23. Sadlej. A. J. Mol Phys 1977, 34, 731 ; Sadlej, A. J. Theor Chim Acta 1978, 47, 205; Epstein, S. T.; Sadlej, A. J. Int J Quantum Chem 1979, 15, 147; Dodds, J. L.: McWeeny, R.; Sadlej, A. J. Mol Phys 1977, 34, 1779.
24. Sadlej. A. J. Mol Phys 1977, 34, 731 ; Sadlej, A. J. Theor Chim Acta 1978, 47, 205; Epstein, S. T.; Sadlej, A. J. Int J Quantum Chem 1979, 15, 147; Dodds, J. L.: McWeeny, R.; Sadlej, A. J. Mol Phys 1977, 34, 1779.
25. Sadlej. A. J. Mol Phys 1977, 34, 731 ; Sadlej, A. J. Theor Chim Acta 1978, 47, 205; Epstein, S. T.; Sadlej, A. J. Int J Quantum Chem 1979, 15, 147; Dodds, J. L.: McWeeny, R.; Sadlej, A. J. Mol Phys 1977, 34, 1779.
26. Sadlej. A. J. Mol Phys 1977, 34, 731 ; Sadlej, A. J. Theor Chim Acta 1978, 47, 205; Epstein, S. T.; Sadlej, A. J. Int J Quantum Chem 1979, 15, 147; Dodds, J. L.: McWeeny, R.; Sadlej, A. J. Mol Phys 1977, 34, 1779.
27. Roos, B. O.; Sadlej, A. J. Chem Phys 1985, 94, 43.
28. Andersson, K.; Barysz, M.; Bernhardsson, A.; Blomberg, M. R. A.; Cooper, D. L.; Fülscher, M. P.; de Graaf, C.; Hess, B. A.; Karlström, G.; Lindh, R.; Malmqvist, P.-Å.; Nakajima, T.; Neogrády, P.; Olsen, J.; Roos, B. O.; Schimmelpfennig, B.; Schütz, M.; Seijo, L.; Serrano-Andrés. Siegbahn, P. E. M.; Stålling, J.; Thorsteinsson, T.; Veryazov, V.; Widmark, P.-O. Molcas, Version 5.4; Lund University; Lund, Sweden, 2002.
29. Andersson, K.; Sadlej, A. J. Phys Rev A 1992, 46, 2356.
30. Woliński, K.; Roos, B. O.; Sadlej, A. J. Theor Chim Acta 1985, 68, 431.
31. Diercksen, G. H. F.; Sadlej, A. J. J Chem Phys 1981, 75, 1253.
32. http://srdata.nist.gov/cccbdb
33. K. Jamada, T. Nakagawa, K. Kuchitsu, and Y. Morino, J Mol Spectr 1971, 38, 70.
34. Edwards, H. G. M. Spectrochim Acta A 1990, 46, 97.
35. Allen, H. C., Jr.; Plyler, E. K. J A Chem Soc 1958, 80, 2673.
36. Miadoková, I.; Kellö. V.; Diercksen. G. H. F. Chem Phys Lett 1998, 287, 509.