New development in RECEP (rapid estimation of correlation energy from partial charges) method

Chemical Physics Letters

Volumn 307, Issue 5-6, 1999, Pages 469-478

  Kristyán, Sándor ^a   Csonka, Gábor I ^b  

^a EMORY UNIVERSITY SCHOOL OF MEDICINE   (United States)

^b BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001733158     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(99)00544-8     Document Type: Article

References (34)

1. P.W. Atkins, Molecular Quantum Mechanics, 2nd edn., New York, 1983.
2. A. Szabo, N.S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, New York, 1982.
3. J. Sadlej, Semi-Empirical Methods of Quantum Chemistry, New York, 1985.
4. Kristyan S. Computers in Physics. 8:1994;556.
5. Peng Z., Kristyan S., Kuppermann A., Wright J. Phys. Rev. A. 52:1995;1005.
6. P. Pulay, K. Wolinski, T.P. Hamilton, J.M. Bofill, G. Fogarasi, TX90 Program System, University of Arkansas, Fayetteville, AR, 1982-1990. DFT subroutines were written by S. Kristyan in 1993-1994 for P. Pulay to build into the main program package.
7. Biosym Technologies, 9685 Scranton Road, San Diego, CA 92121-2777, USA: Turbomole version 2.3 program, 1993 December; InsightII/Turbomole/Parameters/Properties pulldown: 'ESP Charges' for van der Waals fit to the molecular wave function to calculate partial charges in the molecule.
8. GAUSSIAN 94/DFT, Revision F.2: M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.W. Wong, J.B. Foresman, M.A. Robb, M. Head-Gordon, E.S. Replogle, R. Gomperts, J.L. Andres, K. Raghavachari, J.S. Binkley, C. Gonzalez, R.L. Martin, D.J. Fox, D.J. Defrees, J. Baker, J.J.P. Stewart, J.A. Pople, Gaussian, Pittsburgh, PA, 1993.
9. Kristyan S. Chem. Phys. Lett. 247:1995;101.
10. Kristyan S. Chem. Phys. Lett. 256:1996;229.
11. Kristyan S. Chem. Phys. Lett. 224:1997;33.
12. Moller C., Plesset M.S. Phys. Rev. 46:1934;618.
13. Cizek J. Adv. Chem. Phys. 14:1969;35.
14. Raghavachari K., Anderson J.B. J. Phys. Chem. 100:1996;129.
15. Curtiss L.A., Raghavachari K., Trucks G.W., Pople J.A. J. Chem. Phys. 94:1991;7221.
16. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785.
17. Miehlich B., Savin A., Stoll H., Preuss H. Chem. Phys. Lett. 157:1989;200.
18. Becke A.D. J. Chem. Phys. 88:1988;1053.
19. Becke A.D. J. Chem. Phys. 88:1988;2547.
20. Becke A.D. J. Chem. Phys. 96:1992;2155.
21. Becke A.D. J. Chem. Phys. 97:1992;9173.
22. Becke A.D. J. Chem. Phys. 98:1993;5648.
23. R.G. Parr, W. Yang, Density-Functional Theory of Atoms and Molecules, New York, 1989.
24. Kristyan S., Pulay P. Chem. Phys. Lett. 229:1994;175.
25. Kristyan S. J. Chem. Phys. 102:1995;278.
26. Dirac P.A.M. Proc. Cambridge Phil. Soc. 26:1930;376.
27. Wigner E.P. Trans. Faraday Soc. 34:1938;678.
28. Davidson E.R., Hagstrom S.A., Chakravorty S.J., Umar V.M., Fischer C.F. Phys. Rev. A. 44:1991;7071.
29. Chakravorty S.J., Gwaltney S.R., Davidson E.R., Parpia F.A., Fischer C.F. Phys. Rev. A. 47:1993;3649.
30. E.R. Davidson's www home page: http://ezinfo.ucs.indiana.edu/~davidson and http://phb.indiana.edu/~davidson/atom/tub.3.
31. Bader R.F.W. Adv. Quant. Chem. 14:1981;63.
32. Chirlian L.E., Francl M.M. J. Comput. Chem. 8:1987;894.
33. Reed A.E., Weinstock R.B., Weinhold F.J. J. Chem. Phys. 83:1985;735.
34. Curtiss L.A., Ragavachary K., Redfem P.C., Pople J.A. J. Chem. Phys. 106:1997;1063.