Coupled cluster singles and doubles model

Christiansen O, Koch H, Jorgensen P (1995) The second-order approximate coupled cluster singles and doubles model CC2. Chem Phys Lett 243 409 t 18... [Pg.330]

Kohn, A., Richings, G.W., Tew, D.P. Implementation of the full explicitly correlated coupled-cluster singles and doubles model CCSD-F12 with optimally reduced auxiliary basis dependence. J. Chem. Phys. 2008, 129, 201103. [Pg.148]

Purvis III GD, Bartlett RJ (1982) A full coupled-cluster singles and doubles model The inclusion of disconnected triples. J Chem Phys 76 1910-1918... [Pg.133]

Korona T, Moszynski R, Jeziorski B (2002) Electrostatic interactions between molecules from relaxed one-electron density matrices of die coupled cluster singles and doubles model. Mol Phys 100 1723-1734... [Pg.140]

G. D. Purvis and R. J. Bartlett,. Chem. Phys., 76, 1910 (1982). A Full Coupled-Cluster Singles and Doubles Model The Inclusion of Disconnected Triples. [Pg.125]

O. Christiansen, H. Koch, and P. Jorgensen, Chem. Phys. Lett., 243, 409 (1995). The Second-Order Approximate Coupled Cluster Singles and Doubles Model CC2. [Pg.130]

H. Koch, A. S. De Meras, T. Helgaker, and O. Christiansen, J. Chem. Phys., 104, 4157 (1996). The Integrals-Direct Coupled-Cluster Singles and Doubles Model. [Pg.133]

Again the terms to be included were based on a perturbation order argument.6,16 The contribution of connected triples was shown numerically to be not inconsequential in applications of perturbation theory.19,20 More recently, Purvis and Bartlett16 reported the equations and initial implementation of a full coupled-cluster singles and doubles model (CCSD) this theory includes all terms in the first five parentheses, C0-C4, of Eq. (6) except for Ti, r4, and T Ti. The inclusion of disconnected terms is known to enhance the numerical stability of the coupled equations.21,22... [Pg.210]

Order Approximate Coupled Cluster Singles and Doubles Model CC2. [Pg.215]

Christiansen, O., Koch, H., and Jprgensen, P. (19956). The second-order approximate coupled cluster singles and doubles model CC2. Chem. Phys. Lett., 243, 409-418. Christiansen, O., Koch, H., and Jprgensen, P. (1996). Perturbative triple excitation corrections to coupled cluster singles and doubles excitation energies. J. Chem. Phys., 105, 1451-1459. [Pg.284]

CCSD, the coupled-cluster singles-and-doubles model... [Pg.375]

Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...