Diffuse functions in natural bond orbital analysis

Journal of Computational Chemistry

Volumn 28, Issue 1, 2007, Pages 269-275

  Goodman, Lionel ^a   Sauers, Ronald R ^a  

^a RUTGERS UNIVERSITY   (United States)

Author keywords

Diffuse functions; Natural bond orbital analysis; Rydberg orbitals

Indexed keywords

AUGMENTATION; DIFFUSE FUNCTIONS; NATURAL BOND ORBITAL ANALYSIS; RYDBERG ORBITALS;

CORRELATION METHODS; MOLECULAR DYNAMICS; NATURAL SCIENCES COMPUTING; QUANTUM THEORY;

CHEMICAL BONDS;

EID: 33846575171     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20519     Document Type: Article

References (20)

1. Weinhold, F. In The Encyclopedia of Computational Chemistry, Schleyer, P. v. R.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollman, P. A.; Schaefer, H. F., III; Schreiner, P. R., Eds.; Wiley: Chichester, 1998; pp.1792-1811.
2. Reed, A. E.; Weinhold, F. J Chem Phys 1985, 83, 1736.
3. Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; Wiley: New York, 1986.
4. Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. v. R. J Comput Chem 1983, 4, 294.
5. (a) Jensen, F. Introduction to Computational Chemistry; Wiley: New York, 1999; p. 164;
6. (b) Cramer, C. J. Essentials of Computational Chemistry, Theories and Models; Wiley: New York, 2002; pp. 169, 170.
7. Pophristic, V.; Goodman, L. Nature 2001, 411, 565.
8. (a) Weinhold, F. Angew Chem 2003, 115, 4320;
9. (b) Weinhold, F. Angew Chem Int Ed 2003, 42, 4188.
10. Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO 5.0 and NBO 5.0g; Theoretical Chemical Institute, University of Wisconsin: Madison, WI, 2001.
11. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Rega, N.; Salvador, P.; Dannenberg, J. J.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M. W.; Gill, P. M.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A.Gaussian 98, Revision A. 11.2; Gaussian: Pittsburgh, PA, 2001.
12. Bader, R. F. W. Atoms in Molecules: A Quantum Theory; Oxford University Press: Oxford, UK, 1990.
13. Smith, G. D.; Jaffe, R. L. J Phys Chem 1996, 100, 18718.
14. Goodman, L.; Sauers, R. R. J Chem Theory Comput 2005, 1, 1185.
15. Zhong, H.; Stewart, E. L.; Kontoyianni, M.; Bowen, J. P. J Chem Theory Comput 2005, 1, 230.
16. Brunck, T. K.; Weinhold, F. J Am Chem Soc 1979, 101, 1700.
17. Durig, J. R.; Liu, J.; Little, T. S.; Kalasinsky, V. F. J Phys Chem 1992, 96, 8224.
18. Rablen, P. R.; Hoffmann, R. W.; Hrovat, D. A.; Borden, W. T. J Chem Soc Perkin Trans 2 1999, 8, 1719.
19. Goodman, L.; Gu, H.; Pophristic, V. J Phys Chem A 2005, 109, 1223.
20. Dunning, T. H. J Chem Phys 1898, 90, 1007.