Erratum: Performance of the density matrix functional theory in the quantum theory of atoms in molecules (Journal of Physical Chemistry A (2012) 116:4 (237-250) DOI: 10.1021/jp204001n);Performance of the density matrix functional theory in the quantum theory of atoms in molecules

Journal of Physical Chemistry A

Volumn 116, Issue 4, 2012, Pages 1237-1250

  García Revilla, Marco ^a   Francisco, E ^a   Costales, A ^a   Martin Pendas A ^a  

^a UNIVERSITY OF OVIEDO   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CHEMICAL ANALYSIS; MATRIX ALGEBRA; MOLECULES; QUANTUM THEORY;

ATOMIC VIRIAL THEOREM; DELOCALIZATION INDEXES; DENSITY-MATRIX FUNCTIONAL THEORIES; ENERGY PARTITIONING SCHEMES; PERFORMANCE OF THE DENSITIES; QUANTUM THEORY OF ATOMS IN MOLECULES; REDUCED-DENSITY MATRIX; SECOND-ORDER REDUCED DENSITY;

DENSITY FUNCTIONAL THEORY;

EID: 84856523670     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp3074442     Document Type: Erratum

References (45)

1. Bader, R. F. W. Atoms in Molecules; Oxford University Press: Oxford, 1990.
2. Srebrenik, S.; Bader, R. F. W. J. Chem. Phys. 1974, 61, 2536
3. Bader, R. F. W.; Carroll, M. T.; Cheeseman, J. R.; Chang, C. J. Am. Chem. Soc. 1987, 109, 7968
4. Cohen, N.; Benson, S. W. The Chemistry of Alkanes and Cycloakanes; Patai, S.; Rappoport, Z., Eds.; John Wiley & Sons Ltd.: New York, 1992.
5. Poater, J.; Solà, M.; Bickelhaupt, F. M. Chem.-Eur. J. 2006, 12, 2889
6. Poater, J.; Solà, M.; Bickelhaupt, F. M. Chem.-Eur. J. 2006, 12, 2902
7. Poater, J.; Visser, R.; Solà, M.; Bickelhaupt, F. M. J. Org. Chem. 2007, 72, 1134
8. Bader, R. F. W. Chem.-Eur. J. 2006, 12, 2902
9. Blanco, M. A.; Martín Pendás, A.; Francisco, E. J. Chem. Theory Comput. 2005, 1, 1096-1109
10. Martín Pendás, A.; Blanco, M. A.; Francisco, E. J. Comput. Chem. 2007, 28, 161
11. Müller, A. M. K. Phys. Lett. 1984, 105A, 446
12. Hollas, A. Phys. Rev. 1999, A59, 3454
13. Herbert, M.; Harriman, J. E. J. Chem. Phys. 2003, 382, 142
14. Goedecker, S.; Umrigar, C. Phys. Rev. Lett. 1998, 81, 886
15. Csányi, G.; Arias, T. A. Phys. Rev. 2000, B61, 7348
16. Csányi, G.; Goedecker, S.; Arias, T. A. Phys. Rev. 2002, A65, 032510
17. Buijse, M. A.; Baerends, E. J. Mol. Phys. 2002, 100, 401
18. Buijse, M. A. Ph.D. Thesis. Vrije Universiteit, Amsterdam, 1991.
19. Gritchenko, O.; Pernal, K.; Baerends, E. J. J. Chem. Phys. 2005, 122, 204102
20. Baerends, E. J. Phys. Rev. Lett. 2001, 87, 133004
21. A., M. D. Adv. Chem. Phys. 2007, 134, 21
22. Kollmar, C.; Heβ, B. A. J. Chem. Phys. 2003, 119, 4655
23. Lathiotakis, N. N.; Helbig, N.; Zacarias, A.; Gross, E. K. U. J. Chem. Phys. 2009, 130, 064109
24. Leiva, P.; Piris, M. J. Chem. Phys. 2005, 123, 214102
25. Leiva, P.; Piris, M. J. Mol. Struct.: THEOCHEM 2006, 770, 45
26. Gritchenko, O.; Pernal, K.; Baerends, E. J. J. Chem. Phys. 2005, 122, 204102
27. Feixas, F.; Matito, E.; Duran, M.; Solà, M.; Silvi, B. J. Chem. Theory. Comput. 2010, 6, 2736
28. McWeeny, R. Methods of Molecular Quantum Mechanics, 2 nd ed.; Academic Press: London, 1992; Chapter 14.
29. Blanco, M. A.; Martín Pendás, A.; Francisco, E. J. Chem. Theory Comput. 2005, 1, 1096-1109
30. Martín Pendás, A.; Francisco, E.; Blanco, M. A. Faraday Discuss. 2007, 135, 423-438
31. Martín Pendás, A.; Francisco, E.; Blanco, M. A. J. Comput. Chem. 2004, 26, 344
32. Martín Pendás, A.; Blanco, M. A.; Francisco, E. J. Chem. Phys. 2004, 120, 4581
33. Ángyán, J. G.; Loos, M.; Mayer, I. J. Phys. Chem. 1994, 98, 5244-5248
34. Fradera, X.; Austen, M. A.; Bader, R. F. W. J. Phys. Chem. A 1999, 103, 304-314
35. Martín Pendás, A.; Francisco, E.; Blanco, M. A.; Gatti, C. Chem.-Eur. J. 2007, 13, 9362
36. Fulton, R. L. J. Phys. Chem. 1993, 97, 7516-7529
37. Wang, Y. G.; Werstiuk, N. H. J. Comput. Chem. 2003, 24, 379-385
38. Wang, Y. G.; Matta, C.; Werstiuk, N. H. J. Comput. Chem. 2003, 24, 1720-1729
39. Staroverov, V. N.; Scuseria, G. E. J. Chem. Phys. 2002, 117, 2489
40. Piris, M. Int. J. Quantum Chem. 2006, 106, 1093
41. Piris, M.; Matxain, J. M.; López, X.; Ugalde, J. M. J. Chem. Phys. 2010, 133, 111101
42. García-Revilla, M.; Hernández Trujillo, J. Phys. Chem. Chem. Phys. 2009, 11, 8425
43. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347
44. Frisch, M. J. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
45. García-Revilla, M.; Popelier, P. L. A.; Francisco, E.; Martín Pendás, A. J. Chem. Theory. Comput. 2011, 7, 1704