Extracting Polarized Atomic Orbitals from Molecular Orbital Calculations

International Journal of Quantum Chemistry

Volumn 76, Issue 2, 2000, Pages 169-184

  Lee, Michael S ^a   Head Gordon, Martin ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

Atomic orbitals; Minimal basis set c; Molecular orbitals

Indexed keywords

EID: 0000367766     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(2000)76:2<169::AID-QUA7>3.0.CO;2-G     Document Type: Article

References (34)

1. Ruedenberg, K.; Schmidt, M. W.; Gilbert, M. M.; Elbert, S. T. Chem Phys 1982, 71, 41-49.
2. Ruedenberg, K.; Schmidt, M. W.; Gilbert, M. M. Chem Phys 1982, 71, 51-64.
3. Mulliken, R. S. J Chem Phys 1962, 36, 3428-3439.
4. Davidson, E. R. J Chem Phys 1967, 46, 3320-3324.
5. Roby, K. R. Mol Phys 1974, 27, 81-104.
6. Heinzmann, R.; Ahlrichs, R. Theor Chim Acta 1976, 42, 33-45.
7. Ehrhardt, C.; Ahlrichs, R. Theor Chim Acta 1985, 68, 231-245.
8. (a) Foster, J. P.; Weinhold, F. J Am Chem Soc 1980, 102, 7211-7218;
9. (b) Reed, A. E.; Weinstock, R. B.; Weinhold, F. J Chem Phys 1985, 83, 735-748;
10. (c) Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem Rev 1988, 88, 899-926.
11. Sanchez-Portal, D.; Artacho, E.; Soler, J. M. Phys Cond Matt 1996, 8, 3859-3880.
12. Mayer, I. Can J Chem 1996, 74, 939-942.
13. Cioslowski, J.; Liashenko, A. J Chem Phys 1998, 108, 4405-4412.
14. Adams, W. H. J Chem Phys 1962, 37, 2009-2018.
15. Anderson, P. W. Phys Rev Lett 1968, 21, 13.
16. Weeks, J. D.; Anderson, P. W.; Davidson, A. G. H. J Chem Phys 1973, 58, 1388-1395.
17. Adams, W. H. Chem Phys Lett 1971, 12, 295-298.
18. Foster, J. M.; Boys, S. F. Rev Mod Phys 1960, 32, 296, 300, 305.
19. Edmiston, C.; Ruedenberg, K. Rev Mod Phys 1963, 35, 457.
20. Pipek, J.; Mezey, P. G. J Chem Phys 1989, 90, 4916-4926.
21. Lee, M. S.; Head-Gordon, M. J Chem Phys 1997, 107, 9085-9095.
22. (a) Raffenetti, R. C.; Ruedenberg, K. Int J Quant Chem Symp 1970, 3, 625;
23. (b) Hoffman, D. K.; Raffenetti, R. C.; Ruedenberg, K. J Math Phys 1972, 13, 528-533.
24. Head-Gordon, M.; Pople, J. A. J Phys Chem 1988, 92, 3063-3069.
25. Johnson, B. G.; Gill, P. M. W.; Head-Gordon, M.; White, C. A.; Baker, J.; Maurice, D. R.; Adams, T. R.; Kong, J.; Challacombe, M.; Schwegler, E.; Oumi, M.; Ochsenfeld, C.; Ishikawa, N.; Florian, J.; Adamson, R. D.; Dombroski, J. P.; Graham, R. L.; Warshel, A. Q-Chem, Version 1.1, Q-Chem, Inc., Pittsburgh, PA, 1997.
26. Maslen, P. E.; White, C. A.; Lee, M. S.; Head-Gordon, M. J Phys Chem A 1998, 102, 2215-2222.
27. Head-Gordon, M.; Maslen, P. E.; White, C. A. J Chem Phys 1998, 108, 616-625.
28. Mulliken, R. S. J Chem Phys 1955, 23, 1833-1840, 1841-1846, 2338-2342, 2343-2346.
29. Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO 4.0, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 1996.
30. Bader, R. F. W.; Nguyen-Dang, T. T. Adv Quant Chem 1981, 14, 63-124.
31. Wiberg, K. B.; Rablen, P. R. J Comp Chem 1993, 14, 1504-1518.
32. Nunes, R. W.; Vanderbilt, D. Phys Rev B 1994, 50, 17611-17614.
33. Maslen, P. E.; Head-Gordon, M. J Chem Phys 1998, 109, 7093-7099.
34. Haser, M. Theor Chim Acta 1993, 87, 147-173.