A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss

Journal of Computational Chemistry

Volumn 32, Issue 8, 2011, Pages 1561-1567

  Ghillemijn, Dieter ^a,b   Bultinck, Patrick ^a,b   Van Neck, Dimitri ^a,b   Ayers, Paul W ^c  

^a GHENT UNIVERSITY   (Belgium)

^b Ghent Brussels Quantum Chemistry and Molecular Modelling Alliance   (Belgium)

^c MCMASTER UNIVERSITY   (Canada)

Author keywords

atoms in molecules (AIM); Hirshfeld population analysis; information theory

Indexed keywords

ATOMS IN MOLECULES; INFORMATION LOSS; NUMBER OF ELECTRONS; POPULATION ANALYSIS; WEIGHT FUNCTIONS;

ATOMS; FUNCTION EVALUATION; INFORMATION THEORY; OPTIMIZATION;

MOLECULES;

EID: 79953765808     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21734     Document Type: Article

References (36)

1. Mulliken, R. S., J Chem Phys 1955, 23, 1833.
2. Mulliken, R. S., J Chem Phys 1955, 23, 1841.
3. Mulliken, R. S., J Chem Phys 1955, 23, 2338.
4. Mulliken, R. S., J Chem Phys 1955, 23, 2343.
5. Chattaraj, P. K., Chemical Reactivity Theory: A Density Functional View; CRC Press Taylor and Francis Group: Boca Raton, 2009; Chapter 15.
6. Bader, R. F. W., Chem Rev (Washington D.C.) 1991, 91, 893.
7. Bader, R. F. W., Atoms in Molecules: A Quantum Theory; Clarendon: Oxford, 1990.
8. Hirshfeld, F. L., Theoret Chim Acta (Berl.) 1977, 44, 129-138.
9. Bultinck, P.,;, Van Alsenoy, C.,;, Ayers, P. W.,;, Carb-Dorca, R., J Chem Phys 2007, 126, 144111.
10. Davidson, E. R.,;, Chakravorty, S., Theor Chim Acta 1992, 83, 319-330.
11. Bader, R. F. W.,;, Matta, C. F., J Phys Chem A 2004, 108, 8385-8394.
12. Matta, C. F.,;, Bader, R. F. W., J Phys Chem A 2006, 110, 6365-6371.
13. Bultinck, P., Faraday Discuss 2007, 135, 244-246.
14. Lillestolen, T. C.,;, Wheatley, R. J., Chem Commun 2008, 45, 5909-5911.
15. Lillestolen, T. C.,;, Wheatley, R. J., J Chem Phys 2009, 131, 144101.
16. Bultinck, P.,;, Cooper, D. L.,;, Van Neck, D., Phys Chem Chem Phys 2009, 11, 3424-3429.
17. Perdew, J. P.,;, Parr, R. G.,;, Levy, M.,;, Balduz Jr, J. L., Phys Rev Lett 1982, 49, 1691.
18. Yang, W.,;, Zhang, Y.,;, Ayers, P. W., Phys Rev Lett 2000, 84, 5172-5175.
19. Ayers, P. W., J Math Chem 2008, 43, 285-303.
20. Bultinck, P.,;, Fias, S.,;, Van Alsenoy, C.,;, Ayers, P. W.,;, Carbō-Dorca, R., J Chem Phys 2007, 127, 034102.
21. Ayers, P. W.,;, Levy, M., Theor Chem Acc 2000, 103, 353-360.
22. Ayers, P. W.,;, De Proft, F.,;, Borgoo, A.,;, Geerlings, P., J Chem Phys 2007, 126, 224107.
23. Bultinck, P.,;, Ayers, P. W.,;, Fias, S.,;, Tiels, K.,;, Van Alsenoy, C., Chem Phys Lett 2007, 444, 205-208.
24. Van Damme, S.,;, Bultinck, P.,;, Fias, S., J Chem Theory Comput 2009, 5, 334-340.
25. Nalewajski, R. F.,;, Parr, R. G., Proc Natl Acad Sci USA 2000, 97, 8879-8882.
26. Nalewajski, R. F.,;, Switka, E.,;, Michalak, A., Int J Quantum Chem 2002, 87, 198-213.
27. Nalewajski, R. F., Chem Phys Lett 2003, 372, 28-34.
28. Nalewajski, R. F.,;, Broniatowska, E., Int J Quantum Chem 2005, 101, 349-362.
29. Parr, R. G.,;, Ayers, P. W.,;, Nalewajski, R. F., J Phys Chem A 2005, 109, 3957-3959.
30. Pierce, J. R., An Introduction to Information Theory: Symbols, Signals and Noise; Dover: New York, 1980.
31. Kullback, S., Information Theory and Statistics; Wiley: New York, 1959.
32. Parr, R. G.,;, Yang, W., J Am Chem Soc 1984, 106, 4049-4050.
33. Yang, W.,;, Parr, R. G.,;, Pucci, R., J Chem Phys 1984, 81, 2862-2863.
34. The set with the testing molecules can be found via the following link
35. Becke, A. D., J Chem Phys 1988, 88, 2547-2553.
36. Frisch, M. J.,;, Trucks, G. W.,;, Schlegel, H. B.,;, Scuseria, G. E.,;, Robb, M. A.,;, Cheeseman, J. R.,;, Montgomery, Jr. J. A.,;, 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 E.01 2004; Gaussian Inc., Wallingford CT.