Exploring the limits of gradient corrections in density functional theory

Journal of Computational Chemistry

Volumn 20, Issue 1, 1999, Pages 63-69

  Becke, Axel D ^a  

^a QUEEN S UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0002852963     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(19990115)20:1<63::AID-JCC8>3.0.CO;2-A     Document Type: Article

References (19)

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3. Becke, A. D. J Chem Phys 1998, 109, 2092.
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12. Stoll, H.; Pavlidou, C. M. E.; Preuss, H. Theor Chim Acta 1978, 49, 143; Stoll, H.; Golka, E.; Preuss, H. Theor Chim Acta 1980, 55, 29.
13. Perdew, J. P.; Wang, Y. Phys Rev B 1992, 45, 13244. Note that, in this reference and many others in the physics literature, the symbol ε denotes energy per particle. We work instead with e, the energy density per unit volume. The two are related by e = pε.
14. Chakravorty, S. J.; Gwaltney, S. R.; Davidson, E. R.; Parpia, F. A.; Froese Fischer, C. Phys Rev A 1993, 47, 3649.
15. Kindly provided by P. M. W. Gill and L. A. Curtiss.
16. Becke, A. D. Int J Quantum Chem (Quantum Chem Symp) 1989, 23, 599.
17. We use numerical grids containing, on each atom, 40 radial points per principal atomic shell × 302 angular points (194 for H and He). A carbon atom, for example, carries 80 × 302 points.
18. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Wong, M. W.; Foresman, J. B.; Robb, M. A.; Head-Gordon, M.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. L.; Baker, J.; Stewart, J. J. P.; Pople, J. A. Gaussian 92/DFT, Rev. G.2; Gaussian: Pittsburgh, PA, 1993.
19. Neumann, R.; Nobes, R. H.; Handy, N. C. Mol Phys 1996, 87, 1.