The full CCSDT model for molecular electronic structure
作者： Jozef Noga , Rodney J. Bartlett
DOI: 10.1063/1.452353
关键词:
摘要: The full coupled‐cluster model (CCSDT) single, double, and triple excitation method defined by the wave function exp(T1+T2+T3)‖Φ0〉 is formulated computationally implemented for first time. Explicit computational equations are presented. applied to numerous examples including BH, FH, C2H2, CO, Ne, F−, H2O assess its applicability correlation problem. Results from CCSDT agree with CI, an average error of less than 1 kcal/mol even difficult bond breaking examples. A series results various approximate, but more efficient versions also studied shown give in excellent agreement CCSDT. Additional comparisons fifth‐order MBPT reported.
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Advanced theories and computational approaches to the electronic structure of molecules D. Reidel Pub. Co. , Sold and distributed in the U.S.A. and Canada by Kluwer Academic Publishers. ,(1984) , 10.1007/978-94-009-6451-8
Joel F. Liebman, Arthur Greenberg, Structure and reactivity VCH Publishers. ,(1988)
J. Paldus, J. čížek, Time-Independent Diagrammatic Approach to Perturbation Theory of Fermion Systems Advances in Quantum Chemistry. ,vol. 9, pp. 105- 197 ,(1975) , 10.1016/S0065-3276(08)60040-4
Bo Jönsson, Björn O. Roos, Peter R. Taylor, Per E. M. Siegbahn, MCSCF–CI calculations of the ground state potential curves of LiH, Li2, and F2 Journal of Chemical Physics. ,vol. 74, pp. 4566- 4575 ,(1981) , 10.1063/1.441645
Stanislaw A. Kucharski, Rodney J. Bartlett, Fifth-Order Many-Body Perturbation Theory and Its Relationship to Various Coupled-Cluster Approaches* Advances in Quantum Chemistry. ,vol. 18, pp. 281- 344 ,(1986) , 10.1016/S0065-3276(08)60051-9
R. Krishnan, M. J. Frisch, J. A. Pople, Contribution of triple substitutions to the electron correlation energy in fourth order perturbation theory The Journal of Chemical Physics. ,vol. 72, pp. 4244- 4245 ,(1980) , 10.1063/1.439657
Jozef Noga, Rodney J. Bartlett, Miroslav Urban, Towards a full CCSDT model for electron correlation. CCSDT-n models Chemical Physics Letters. ,vol. 134, pp. 126- 132 ,(1987) , 10.1016/0009-2614(87)87107-5
George Fitzgerald, Robert J. Harrison, Rodney J. Bartlett, Analytic energy gradients for general coupled‐cluster methods and fourth‐order many‐body perturbation theory Journal of Chemical Physics. ,vol. 85, pp. 5143- 5150 ,(1986) , 10.1063/1.451823
Samuel J. Cole, Rodney J. Bartlett, Comparison of MBPT and coupled cluster methods with full CI. II. Polarized basis sets Journal of Chemical Physics. ,vol. 86, pp. 873- 881 ,(1987) , 10.1063/1.452289
J. Noga, Calculation of the fourth-order triple-excitation contribution to MB RSPT by using spatial symmetry properties of molecules Computer Physics Communications. ,vol. 29, pp. 117- 124 ,(1983) , 10.1016/0010-4655(83)90067-X