Journal of Chemical Physics
Feedback | Help | Exit
The Journal of Chemical Physics
Search:
   
 
 
 
Previous Article
Nonadiabatic dynamics of excited excess electrons in simple fluids
We present a surface hopping trajectory method for studying nonadiabatic excess electronic relaxation in condensed systems. This approach is used to explore the nonadiabatic relaxation after photoexci...
Next Article
Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. II. Second-order Møller–Plesset (MP2-R12) calculations on closed-shell atoms
The MP2-R12 method in approximations A and B as outlined in part I of this series is applied to the ground states of the closed-shell atoms He, Be, Ne, Mg, Ar, Ca, Cu+, Zn2+, and Kr, in terms of both ...

Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. I. General theory

J. Chem. Phys. 94, 1985 (1991); doi:10.1063/1.459921

Issue Date: 1 February 1991

You are not logged in to this journal. Log in

Werner Kutzelnigg and Wim Klopper
Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-4630 Bochum, Federal Republic of Germany
The matrix elements needed in a CI-SD, CEPA, MP2, or MP3 calculation with linear r12-dependent terms for closed-shell states are derived, both exactly and in a consistent approximate way. The standard approximation B guarantees that in the atomic case the error due to truncation of the basis at some angular momentum quantum number L goes as ~L−7, at variance with L−3 in conventional calculations (without r12 terms). Another standard approximation A has errors ~L−5, but is simpler and—for moderate basis sets—somewhat better balanced. The explicit expressions for Møller–Plesset perturbation theory of second and third order with linear r12 terms (MP2-R12 and MP3-R12, respectively) are explicitly given in the two standard approximations. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 17 July 1990; accepted 9 October 1990
Permalink: http://link.aip.org/link/?JCPSA6/94/1985/1
BUY THIS ARTICLE   (US$24)
Download PDF (1743 kB) View Cart

KEYWORDS and PACS

Keywords
PACS
  • 31.20.Tz
    Electronic structure of atoms and molecules: theory Specific calculations and results Electron correlation and CI calculations
  • YEAR: 1990-91

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (20)
View in Separate Window/Tab
For access to fully linked references, you need to log in. For access to fully linked references, you need to Log in.
  1. R. N. Hill, J. Chem. Phys. 83, 1173 (1985).
  2. D. P. Carroll, H. J. Silverstone, and R. M. Metzger, J. Chem. Phys. 71, 4142 (1979).
  3. W. Kutzelnigg, Theoret. Chim. Acta 68, 445 (1985).
  4. T. Kato, Commun. Pure Appl. Math. 10, 151 (1957).
  5. C. Schwartz, Phys. Rev. 126, 1015 (1962);
    6. Meth. Comp. Phys. 2, 241 (1963).
  6. W. Lakin, J. Chem. Phys. 43, 2954 (1965).
  7. F. W. Byron and C. J. Joachain, Phys. Rev. 157, 1 (1967).
  8. H. M. Schmidt and H. v. Hirschhausen, Phys. Rev. A 28, 3179 (1983).
  9. W. Klopper and W. Kutzelnigg, in Quantum Chemistry-Basic Aspects, Actual Trends, edited by R. Carbo, Studies in Physical and Theoretical Chemistry (Elsevier, Amsterdam, 1989), Vol. 62, p. 45.
  10. W. Kutzelnigg and W. Klopper, in Numerical determination of the electronic structure of atoms, diatomic and polyatomic molecules, edited by M. Defranceschi and J. Delhalle (Kluwer, Dordrecht, 1989), p. 289.
  11. W. Klopper and W. Kutzelnigg, J. Phys. Chem. 94, 5625 (1990).
  12. V. Termath, W. Klopper, and W. Kutzelnigg, J. Chem. Phys. 94, 2002 (1991).
  13. W. Klopper and W. Kutzelnigg, J. Chem. Phys. 94, 2020 (1991).
  14. D. M. Fromm and R. N. Hill, Phys. Rev. A 36, 1013 (1988).
  15. A. Preiskorn and B. Zurawski, Int. J. Quantum Chem. 27, 641 (1985).
  16. D. Frye, G. C. Lie, S. J. Chakravorty, A. Preiskorn, and E. Clementi, in Modern Techniques in Computational Chemistry: MOTECC-89, edited by E. Clementi (ESCOM, Leiden, 1989).
  17. W. Kutzelnigg, J. Chem. Phys. 77, 3081 (1982).
  18. W. Kutzelnigg, in Aspects of Many-Body Effects in Molecules and Extended Systems, edited by D. Mukherjee, Lecture Notes in Chemistry (Springer, Berlin, 1989), Vol. 50, p. 35.
  19. W. Kutzelnigg, J. Chem. Phys. 80, 822 (1984).
  20. W. Kutzelnigg and J. D. Morgan III (to be published).

CITING ARTICLES
For access to citing articles, you need to log in.
For access to citing articles, you need to Log in.


Copyright © American Institute of Physics