Abstract
Highly accurate molecular electronic energies and properties can be obtained computationally when the molecular electronic trial wave function depends explicitly on the inter-electronic distances r ij = |r i − r j | in the system. This has been known since the early days of quantum mechanics [1, 2], but it has proven very difficult to develop generally applicable computational methods on the basis of explicitly correlated wave functions. For such wave functions, the many-electron integrals of the Hamiltonian become too complicated and/or too time-consuming Applications of explicitly correlated wave functions have therefore been limited to mostly molecules with up to four electrons.
This is a preview of subscription content, log in via an institution.
Buying options
Tax calculation will be finalised at checkout
Purchases are for personal use only
Learn about institutional subscriptionsPreview
Unable to display preview. Download preview PDF.
References
J.C. Slater, Phys. Rev.31, 333 (1928).
E.A. Hylleraas, Z. Phys.54, 347 (1929).
B.J. Persson and P.R. Taylor, J. Chem. Phys.105, 5915 (1996).
B.J. Persson and P.R. Taylor, Theor. Chem. Acc.97, 240 (1997).
P. Dâhle and P.R. Taylor, Theor. Chem. Acc.105, 401 (2001).
W. Kutzelnigg, Theor. Chim. Acta 68, 445 (1985).
W. Kutzelnigg and W. Klopper, J. Chem. Phys.94, 1985 (1991).
W. Klopper and H.P. Lüthi, Chem. Phys. Lett.262, 546 (1996).
C.C.M. Samson and W. Klopper, Theochem 586, 201 (2002).
J. Noga and W. Kutzelnigg, J. Chem. Phys.101, 7738 (1994).
J. Noga, W. Klopper, and W. Kutzelnigg, CC-R12: An explicitly correlated coupled-cluster theory, in: Recent Advances in Computational Chemistry, edited by R.J. Bartlett (World Scientific, Singapore, 1997 ), Vol. 3, p. 1.
W. Klopper, W. Kutzelnigg, H. Müller, J. Noga, and S. Vogtner, Top. Curr. Chem.203, 21 (1999).
J. Paldus, Algebraic approach to coupled cluster theory, in: Relativistic and Electron Correlation Effects in Molecules and Solids, edited by G.L. Malli (Plenum Press, New York, 1994), NATO Asi Series B: Physics, Vol. 318, p. 207.
W. Klopper, Chem. Phys. Lett.186, 583 (1991).
W. Klopper and W. Kutzelnigg, Chem. Phys. Lett.134, 17 (1987).
W. Klopper and W. Kutzelnigg, J. Phys. Chem.94, 5625 (1990).
P. Wind, T. Helgaker, and W. Klopper, Theor. Chem. Acc.106, 280 (2001).
P. Wind, W. Klopper, and T. Helgaker, Theor. Chem. Acc.107, 173 (2002).
W. Klopper and C.C.M. Samson, J. Chem. Phys.116, 6397 (2002).
F. Coester and H. Kümmel, Nucl. Phys.17, 477 (1960).
J. Cízek, J. Chem. Phys.45, 4256 (1966).
J. Cízek, Adv. Chem. Phys.14, 35 (1969).
J. Paldus and J. Cízek, Adv. Quantum Chem.9, 105 (1975).
F.E. Harris, H.J. Monkhorst, and D.L. Freeman, Algebraic and Diagrammatic Methods in Many-Fermion Theory (Oxford University Press, New York, Oxford, 1992 ).
J. Noga and P. Valiron, Chem. Phys. Lett.324, 166 (2000).
W. Klopper, R. Röhse, and W. Kutzelnigg, Chem. Phys. Lett.178, 455 (1991).
G.D. Purvis and R.J. Bartlett, J. Chem. Phys.76, 1910 (1982).
J. Noga and R.J. Bartlett, J. Chem. Phys.86 7041 (1988); 893401(E).
G.E. Scuseria and H.F. Schaefer III, Chem. Phys. Lett.152, 382 (1988).
M. Urban, J. Noga, S.J. Cole, and R.J. Bartlett, J. Chem. Phys.83, 4041 (1985).
K. Raghavachari, G.W. Trucks, J.A. Pople, and M. Head-Gordon, Chem. Phys. Lett.157, 479 (1989).
H. Koch, A. Sanchez de Meras, T. Helgaker, and O. Christiansen, J. Chem. Phys.104, 4157 (1996).
M. Schütz, R. Lindh, and H.-J. Werner, Mol. Phys.96, 719 (1999).
M. Schütz and H.-J. Werner, J. Chem. Phys.114, 661 (2001).
N.C. Handy, J.A. Pople, M. Head-Gordon, K. Raghavachari, and G.W. Trucks, Chem. Phys. Lett.164, 185 (1989).
P.J. Knowles, J.S. Andrews, R.D. Amos, N.C. Handy, and J.A. Pople, Chem. Phys. Lett.186, 130 (1991).
W.J. Lauderdale, J.F. Stanton, J. Gauss, J.D. Watts, and R.J. Bartlett, Chem. Phys. Lett.187, 21 (1991).
W.J. Lauderdale, J.F. Stanton, J. Gauss, J.D. Watts, and R.J. Bartlett, J. Chem. Phys.97, 6606 (1992).
J.D. Watts, J. Gauss, and R.J. Bartlett, J. Chem. Phys.98, 8718 (1993).
W. Kutzelnigg and S. Vogtner, /nt. J. Quantum Chem. 60, 235 (1996).
J. Noga and P. Valiron, Explicitly correlated coupled cluster R12 calculations, in: Computational Chemistry: Reviews of Current Trends, edited by J. Leszczynski (World Scientific, Singapore, 2002 ), Vol. 7, p. 131.
J. Noga, W. Kutzelnigg, and W. Klopper, Chem. Phys. Lett.199, 497 (1992).
R. Franke, H. Müller, and J. Noga, J. Chem. Phys.114, 7746 (2001).
T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys.106, 9639 (1997).
W. Klopper and J. Noga, J. Chem. Phys.103, 6127 (1995).
H. Müller, W. Kutzelnigg, and J. Noga, Mol. Phys.92, 535 (1997).
H. Müller, W. Kutzelnigg, J. Noga, and W. Klopper, J. Chem. Phys.106, 1863 (1997).
H. Müller, R. Franke, S. Vogtner, R. Jaquet, and W. Kutzelnigg, Theor. Chem. Acc.100, 85 (1998).
H. Müller and W. Kutzelnigg Phys. Chem. Chem. Phys. 2, 2067 (2000).
J. Noga, D. Tunega, W. Klopper, and W. Kutzelnigg, J. Chem. Phys.103, 309 (1995).
J. Noga, P. Valiron, and W. Klopper, J. Chem. Phys.115, 2022 (2001).
D. Tunega, J. Noga, and W. Klopper, Chem. Phys. Lett.269, 435 (1997).
D. Tunega and J. Noga, Theor. Chem. Acc.100, 78 (1998).
W. Klopper, Mol. Phys.99, 481 (2001).
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2003 Springer Science+Business Media Dordrecht
About this chapter
Cite this chapter
Klopper, W., Noga, J. (2003). Linear R12 Terms in Coupled Cluster Theory. In: Rychlewski, J. (eds) Explicitly Correlated Wave Functions in Chemistry and Physics. Progress in Theoretical Chemistry and Physics, vol 13. Springer, Dordrecht. https://doi.org/10.1007/978-94-017-0313-0_3
Download citation
DOI: https://doi.org/10.1007/978-94-017-0313-0_3
Publisher Name: Springer, Dordrecht
Print ISBN: 978-90-481-6448-6
Online ISBN: 978-94-017-0313-0
eBook Packages: Springer Book Archive