Assessment of a new local exchange functional OPTX

Chemical Physics Letters

Volumn 341, Issue 3-4, 2001, Pages 319-328

  Hoe, Wee Meng ^a   Cohen, Aron J ^a   Handy, Nicholas C ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000235295     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(01)00581-4     Document Type: Article

References (28)

1. Parr R.G., Yang W. Density-Functional Theory of Atoms and Molecules. 1994;Oxford University Press, New York.
2. Dreizler R.M., Gross E.K.U. Density Functional Theory. 1995;Springer, Heidelberg.
3. Dirac P.A.M. Proc. Cambridge Philos. Soc. 26:1930;376.
4. Becke A.D. Phys. Rev. A. 38:1988;3098.
5. Vosko S.J., Wilk L., Nusair M. Can. J. Phys. 58:1980;1200.
6. Perdew J.P., Wang Y. Phys. Rev. B. 45:1992;13244.
7. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1989;3761.
8. Slater J.C. Phys. Rev. 91:1953;528.
9. Gritsenko O.V., Schipper P.R.T., Baerends E.J. J. Chem. Phys. 107:1997;5007.
10. Handy N.C., Cohen A.J. Mol. Phys. 99:2001;403.
11. Partridge H. J. Chem. Phys. 87:1987;6643.
12. Partridge H. J. Chem. Phys. 90:1989;1043.
13. Cohen A.J., Handy N.C. Mol. Phys. 99:2001;607.
14. Stephens P.J., Devlin F., Chabalowski C.F., Frisch M.J. J. Phys. Chem. 98:1994;11623.
15. Boese A.D., Handy N.C. J. Chem. Phys. 114:2001;5497.
16. http://ket.ch.cam.ac.uk/people/daboese/fit/hcth407.html.
17. Becke A.D. J. Chem. Phys. 107:1997;8554.
18. Hamphrecht F.A., Cohen A.J., Tozer D.J., Handy N.C. J. Chem. Phys. 109:1998;6264.
19. Cohen A.J., Handy N.C. Chem. Phys. Lett. 316:2000;160.
20. The Cambridge Analytic Derivatives Package Issue 6.5, Cambridge, 1998, developed by R.D. Amos with contributions from I.L. Alberts, et al.
21. Chakravorty S.J., Gwaltney S.R., Davidson E.R., Parpia F.A., Fischer C.F. Phys. Rev. A. 47:1993;3649.
22. Proynov E.I., Vela A., Salahub D.R. Chem. Phys. Lett. 230:1994;419.
23. Harris J. Phys. Rev. A. 29:1984;1648.
24. Becke A.D. J. Chem. Phys. 98:1993;1372.
25. Becke A.D. J. Chem. Phys. 98:1993;5648.
26. Perdew J.P., Ernzerhof M., Burke K. J. Chem. Phys. 105:1996;9982.
27. Ernzerhof M., Perdew J.P., Burke K. Int. J. Quantum Chem. 64:1997;285.
28. Mok D.K.W., Neumann R., Handy N.C. J. Phys. Chem. 100:1996;6225.