Performance of the elongation method with larger basis sets

International Journal of Quantum Chemistry

Volumn 74, Issue 1, 1999, Pages 35-47

  Räther, Gerd ^a   Aoki, Yuriko ^a   Imamura, Akira ^a  

^a HIROSHIMA UNIVERSITY   (Japan)

Author keywords

Ab initio method; Elongation method; Hydrogen bonding systems

Indexed keywords

EID: 0346929193     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1999)74:1<35::AID-QUA4>3.0.CO;2-T     Document Type: Article

References (31)

1. Imamura, A.; Aoki, Y.; Maekawa, K. J Chem Phys 1991, 95, 5419.
2. Aoki, Y.; Suhai, S.; Imamura, A. Int J Quant Chem 1994, 52, 267.
3. Aoki, Y.; Suhai, S.; Imamura, A. J Chem Phys 1994, 101, 10808.
4. Edminston, C.; Ruedenberg, K. Rev Mod Phys 1963, 35, 457.
5. Maekawa, K.; Imamura, A. J Chem Phys 1993, 98, 534.
6. Maekawa, K.; Imamura, A. J Chem Phys 1993, 98, 7086.
7. Gill, P. M. W.; Pople, J. A. Int J Quant Chem 1991, 40, 753.
8. Gill, P. M. W. Adv Quant Chem 1994, 25, 141.
9. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G, A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gozalez, C.; Pople, J. A. Gaussian 94, Revision C.3. Gaussian, Pittsburgh, 1995.
10. Ditchfield, W. H. R.; Pople, J. J Chem Phys 1971, 54, 724.
11. Boys, S.; Bernardi, F. Mol Phys 1470, 19, 553.
12. Mayer, I.; Räther, G.; Suhai, S. Chem Phys Lett 1997, 270, 211.
13. Valiron, P.; Mayer, I. Chem Phys Lett 1997, 275, 46.
14. Latajka, Z. J Mol Struct 1991, 251, 245.
15. Berski, S.; Latajka, Z. J Mol Struct 1997, 389, 147.
16. Hariharan, P.; Pople, J. Theor Chim Acta 1973, 28, 213.
17. Suhai, S. J Phys Chem 1995, 99, 1172.
18. Becke, A. Phys Rev A 1988, 38, 3098.
19. Lee, C.; Yang, W.; Parr, R. Phys Rev B 1988, 37, 785.
20. Stratmann, R.; Scuseria, G.; Frisch, M. Chem Phys Lett 1996, 257, 213.
21. Gallant, R. T.; St-Amant, A. S. Chem Phys Lett 1996, 256, 569.
22. White, C.; Johnson, B.; Gill, P.; Head-Gordon, M. Chem Phys Lett 1996, 253, 268.
23. Adomson, R.; Dombroski, J.; Gill, P. Chem Phys Lett 1996, 254, 329.
24. Gill, P. M. W.; Johnson, B. G.; Pople, J. A. Chem Phys Lett 1993, 217, 65.
25. Pople, J. A.; Gill, P. M.; Johnson, B. G. Chem Phys Lett 1992, 199, 557.
26. Aoki, Y.; Imamura, A. J Chem Phys 1992, 97, 36.
27. Anderson, P. Phys Rev 1958, 108, 1492.
28. von Barth, U. In Lectures on Methods of Electronic Structure Calculations, V. Kumar, O. Andersen, and A. Mookerjee, Eds.; World Scientific; 1995.
29. Turi, L.; Dannenberg, J. J Phys Chem 1993, 97, 2488.
30. Mitani, M.; Aoki, Y.; Imamura, A. Int J Quant Chem 1997, 64, 301.
31. Mayer, I. Int J Quant Chem 1983, 23, 341.