Comparison of conventional ab initio and DFT quantum chemical methods. The electric moments and (hyper)polarizability of H-C≡C-C≡C-H as a test case

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Volumn 53, Issue 2, 2005, Pages 269-282

  Karamanis, Panaghiotis ^a   Maroulis, George ^a  

^a UNIVERSITY OF PATRAS   (Greece)

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EID: 27544513996     PISSN: 03406253     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Conference Paper

References (27)

1. W. Koch and M.C. Holthausen, A Chemist's Guide to Density Functional Theory, 2nd Edition (Wiley, Chichester, 2001).
2. A. Szabo and N.S. Ostlund, Modern Quantum Chemistry (MacMillan, New York, 1982).
3. T. Helgaker, P. Jørgensen and J. Olsen, Molecular Electronic-Structure Theory (Wiley, Chichester, 2000).
4. S.J.A. Van Gisbergen, V.P. Osinga, O.V. Gritsenko, R.Vanleeuwen, J.G.Snijders and E.J.Baerends, J. Chem. Phys. 105, 3142 (1996).
5. V.P. Osinga, S.J.A. Van Gisbergen, J.G. Snijders and E.J. Baerends, J. Chem. Phys. 106, 5091 (1997).
6. B. Champagne, E. A. Perpète, D. Jacquemin, S. J. A. van Gisbergen, E. J. Baerends, C. Soubra-Ghaoui, K. A. Robins and B. Kirtman, J.Phys.Chem. A 104, 4755 (2000).
7. S.J.A. van Gisbergen, C. Fonseca Guerra and E.J. Baerends, J.Comput.Chem. 16, 1511 (2000) and references on the Amsterdam Density Functional (ADF) programme therein.
8. B.J. Ransil, Int. J. Quant. Chem. 17, 467 (1980)
9. J.A. Sordo, Comp. Phys. Comm. 113, 85 (1998) and references therein.
10. G. Maroulis, M. Sana and G. Leroy, Int. J. Quant. Chem. 19, 43 (1981).
11. G. Maroulis, Int. J. Quant. Chem. 24, 185 (1988).
12. G. Maroulis, Int. J. Quant. Chem. 55, 173 (1995).
13. G. Maroulis, J.Chem.Phys. 108, 5432 (1998).
14. G. Maroulis, J.Chem.Phys. 111, 583 (1999).
15. G. Maroulis, J.Chem.Phys. 113, 1813 (2000).
16. P. Karamanis and G. Maroulis, J. Mol. Struct. (THEOCHEM) 621, 157 (2003).
17. P. Karamanis and G. Maroulis, Chem. Phys. Lett. 376, 403 (2003).
18. P. Karamanis and G. Maroulis, in T.E. Simos (Ed.), Computational Methods in Sciences and Engineering 2003 (World Scientific, Singapore, 2003), pp 285-288.
19. J.L. Brédas, C. Adant, P. Tackx and A. Persoons, Chem. Rev. 94, 243 (1994).
20. H.S. Nalwa and S. Miyata (Eds), Nonlinear Optics of Organic Molecules and Polymers (CRC Press, Boca Raton, 1997).
21. A.D. Buckingham, Adv. Chem. Phys. 12, 107 (1967).
22. G. Maroulis, J. Chem. Phys. 118, 2673 (2003).
23. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, GAUSSIAN 98, Revision A.7 (Gaussian, Inc., Pittsburgh PA, 1998) and references therein.
24. G. Chatrand and L. Lesniak, Graphs and Digraphs (Wadsworth, Belmont, 1986).
25. H.Spath, Cluster Analysis Algorithms (Ellis Horwood, Chichester, 1980).
26. See reference 17. All three basis sets are available from the corresponding author.
27. -3.