Abstract
The most interesting and technologically relevant problems such as chemical reactions, chemisorption, defects in solids etc. require an accurate description of both the equilibrium and partially or fully dissociated limits of a chemical system. Useful theoretical methods must address these problems by providing chemically accurate potential surfaces at a reasonable computational cost. The general theme of the work presented here is the development of a computationally efficient perturbative scheme of achieving this goal. This work is concerned with both a reasonable and physically appealing zeroth-order description of electronic structure and computationally efficient perturbative methods for improving the accuracy of this zeroth-order description.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
R.P. Messmer and C.H. Patterson, Chem. Phys. Letters 192, 277 (1992).
A. Redondo and W.A. Goddard III, J. Vac. Sci. Technol. 21, 344 (1982).
R.C. Ladner and W.A. Goddard III, J. Chem. Phys. 51, 1073 (1969).
R. Shepard, Advan. Chem. Phys. 69, 63 (1987).
B.O. Roos, P.R. Taylor, and P.E.M. Siegbahn, Chem. Phys. 48, (1980) 157.
R.B. Murphy and R.P. Messmer, to be published.
B.O. Roos and P.E.M Siegbahn, in: Methods of Electronic Structure Theory, ed. H. F. Schaefer III (Plenum Press, New York, 1977).
K. Wolinski, H.L. Sellers, and P. Pulay, Chem. Phys. Letters 140, 225 (1987).
K. Wolinski and P. Pulay, J. Chem. Phys. 90, 3647 (1989).
R.B. Murphy and R.P. Messmer, Chem. Phys. Letters 183, 443 (1991).
R.B. Murphy and R.P. Messmer, J. Chem. Phys., Sept. (1992).
R.B. Murphy and R.P. Messmer, J. Chem. Phys., Oct., (1992).
B.O. Roos, P. Linse, P.E.M. Siegbahn, and M.R.A. Blomberg, Chem. Phys. 66, 197 (1982).
K. Andersson, P.A. Malmqvist, B.O. Roos, A.J. Sadlej and K. Wolinski, J. Phys. Chem. 94, 5483 (1990).
K. Andersson, P.A. Malmqvist and B.O. Roos, J. Chem. Phys. 96, 1218 (1992).
K. Andersson, P. Borowski, P.W. Fowler, P.A. Malmqvist and B.O. Roos, Chem. Phys. Lett. 190, 367 (1992).
B.O. Roos, K. Andersson and M.P. Fülsher, Chem. Phys. Lett. 192, 5 (1992).
K. Andersson and B.O. Roos, Chem. Phys. Lett. 191, 507 (1992).
C. Moller and M.S. Plesset, Phys. Rev. 46, 618 (1934).
R.J. Bartlett, Annu. Rev. Phys. Chem. 32, 359 (1981).
F.W. Bobrowicz and W.A. Goddard III, in: Methods of Electronic Structure Theory, ed. H. F. Schaefer III (Plenum Press, New York, 1977) p. 79.
B.O. Roos, Chem. Phys. Lett. 15, 153 (1972).
H.J. Werner and P.J. Knowles, J, Chem. Phys. 89, 5803 (1988).
P.O. Löwdin, J. Math. Phys. 3, 969 (1962).
R.J. Bartlett and D.M. Silver, Int. J. Quant. Chem. S9, 183 (1975).
L. Hedin and S. Lundqvist, Solid State Physics 23, pg. 1, (1969).
W.H. Press, B.P. Flannery, S.A. Teukolsky, and W.T Vetterling, Numerical Recipes, the Art of Scientific Computing, Cambridge University Press, 1989.
R.B. Murphy, Ph.D. Thesis, University of Pennsylvania, 1992.
P. Saxe, H.F. Schaefer III and N.C. Handy, Chem. Phys. Letters 79, 202 (1981).
N.C. Handy, P.J. Knowles and K. Somasundram, Theo. Chim. Acta 68, 68 (1985).
E.A. Carter and W.A. Goddard III, J. Phys. Chem, 91, 4651 (1987).
C.W. Bauschlicher Jr. and P.R. Taylor, J. Chem. Phys. 85, 6510 (1986).
J.W. McDouall, K. Peasley and M. Robb, Chem. Phys. Letters 148, 183 (1988).
R.H. Nobes, D. Moncrieff, M.W. Wong, L. Radom, P.M.W. Gill and J.A. Pople, Chem. Phys. Letters 182, 216 (1991).
J. Almlof and P.R. Taylor, J. Chem. Phys. 86, 4070 (1987).
S.R. Langhoff, C.W. Bauschlicher Jr. and P.R. Taylor, Chem. Phys. Letters 180, 88 (1991).
C. Froese, Fischer. J. Phys. B10, 1241 (1977).
T.H. Dunning Jr., B.H. Botch and J.F. Harrison, J. Chem. Phys. 72, 3419 (1980).
C.M. Rohlfing and R.L. Martin, Chem. Phys. Letters 115, 104 (1985).
C. Murray and E.R. Davidson, Chem. Phys. Lett. 187 451 (1991).
W.J. Lauderdale, J.F. Stanton, J. Gauss, J.D. Watts and R.J. Bartlett, Chem. Phys. Letters 187, 21 (1991).
R.D. Amos, J.S. Andrews, N.C. Handy and P.J. Knowles, Chem. Phys. Letters 185, 256 (1991).
C.W. Baushlicher Jr., P. Siegbahn and L.G.M. Pettersson, Theor. Chim. Acta 74, 479 (1988).
S. Saebø and P. Pulay, J. Chem. Phys. 86, 914 (1986).
R.B. Murphy and R.P. Messmer, J. Chem. Phys. 98, 10102 (1993).
R.B. Murphy and R.P. Messmer, J. Chem. Phys. 98, 7958 (1993).
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1994 Springer Science+Business Media New York
About this chapter
Cite this chapter
Murphy, R.B., Messmer, R.P. (1994). Multiconfigurational Perturbation Theory. In: Malli, G.L. (eds) Relativistic and Electron Correlation Effects in Molecules and Solids. NATO ASI Series, vol 318. Springer, Boston, MA. https://doi.org/10.1007/978-1-4899-1340-1_12
Download citation
DOI: https://doi.org/10.1007/978-1-4899-1340-1_12
Publisher Name: Springer, Boston, MA
Print ISBN: 978-1-4899-1342-5
Online ISBN: 978-1-4899-1340-1
eBook Packages: Springer Book Archive