Estimation, Computation, and Experimental Correction of Molecular Zero-Point Vibrational Energies

Journal of Physical Chemistry A

Volumn 109, Issue 30, 2005, Pages 6779-6789

  Csonka, Gábor I ^a   Ruzsinszky, Adrienn ^b   Perdew, John P ^b  

^a BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

^b Tulane University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELECTRONIC ENERGY; MOLECULAR GEOMETRY; VIBRATIONAL ENERGIES;

DATABASE SYSTEMS; ELECTRONIC STRUCTURE; ERROR ANALYSIS; HARMONIC ANALYSIS; NUCLEAR ENERGY; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION;

MOLECULAR VIBRATIONS;

EID: 23844496449     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0519464     Document Type: Article

References (36)

1. Martin, J. M. L.; de Oliveira, G. J. Chem. Phys. 1999, 111, 1843.
2. Tajti, A.; Szalay, P. G.; Császár, A. G.; Kállay, M.; Gauss, J.; Valeev, E. F.; Flowers, B. A.; Vázquez, J.; Stanton, J. F. J. Chem. Phys. 2004, 121, 11599 and references therein.
3. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623.
4. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
5. Grev, R. S.; Janssen, C. L.; Schaefer, H. F., III. J. Chem. Phys. 1991, 95, 5128.
6. Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502.
7. Barone, V. J. Chem. Phys. 2004, 120, 3059.
8. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 2000, 112, 7374.
9. Curtiss, L. A. http://chemistry.anl.gov/compmat/g3-99.htm.
10. Curtiss, L. A.; Redfern, P. C.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 2001, 114, 108.
11. Sinha, P.; Boesch, S. E.; Gu, C.; Wheeler, R. A.; Wilson, A. K. J. Phys. Chem. A 2004, 108, 9213.
12. Andersson, M. P.; Uvdal, P. J. Phys. Chem. A 2005, 109, 2937.
13. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
14. Tao, J.; Perdew, J. P.; Staroverov, V. N.; Scuseria, G. E. Phys. Rev. Lett. 2003, 91, 146401.
15. Staroverov, V. N.; Scuseria, G. E.; Tao, J.; Perdew, J. P. J. Chem. Phys. 2003, 119, 12129.
16. Staroverov, V. N.; Scuseria, G. E.; Tao, J.; Perdew, J. P. J. Chem. Phys. 2004, 121, 11507.
17. (a) Perdew, J. P.; Burke, K.; Ernzerhof, M. J. Chem. Phys. 1996, 105, 9982.
18. (b) Ernzerhof, M.; Scuseria, G. E. J. Chem. Phys. 1999, 110, 5029.
19. (c) Adamo, C.; Barone, V. J. Chem. Phys. 1999, 110, 6158.
20. Halls, N. D.; Velkovski, J.; Schlegel, H. B. Theor. Chem. Acc. 2001, 105, 413.
21. Computational Chemistry Comparison and Benchmark DataBase, Release 9 October 2003, NIST Standard Reference Database 101. http://srdata.nist.gov/ cccbdb/.
22. Curtiss, L. A. http://chemistry.anl.gov/compmat/G2-97.htm.
23. Curtiss, L. A. http://chemistry.anl.gov/compmat/g399/zpe.htm.
24. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, Revision C.l; Gaussian, Inc.: Pittsburgh PA, 2003.
25. Clabo, D. A.; Allen, W. D.; Remington, R. B.; Yamaguchi, Y.; Schaefer, H. F., III. Chem. Phys. 1988, 123, 187.
26. Miller, W. H.; Handy, N. C.; Adams, J. E. J. Chem. Phys. 1980, 72, 99.
27. Page, M.; McIver, J., Jr. W. J. Chem. Phys. 1988, 88, 922.
28. Page, M.; Doubleday, C.; McIver, J. W., Jr. J. Chem. Phys. 1990, 93, 5634.
29. Miller, W. H.; Hernandez, R.; Handy, N. C.; Jayatilaka, D.; Willets, A. Chem. Phys. Lett. 1990, 172, 62.
30. Barone, V. Chem. Phys. Lett. 2004, 383, 528.
31. Carbonniere, P.; Lucca, T.; Pouchan, C.; Rega, N.; Barone, V. J. Comput. Chem. 2005, 26, 384.
32. Tao, J.; Perdew, J. P. J. Chem. Phys. 2005, 122, 114102.
33. Grice, M. E.; Politzer, P. Chem. Phys. Lett. 1995, 244, 295.
34. Ruzsinszky, A.; Kristyán, S.; Margitfalvi, J. L.; Csonka, G. I. J. Phys. Chem. A 2003, 107, 1833.
35. Szalay, P. G. Private communication.
36. Murray, K. K.; Miller, T. M.; Leopold; D. G.; Lineberger, W. C. J. Chem. Phys. 1986, 84, 2540.