An efficient closed-shell singles and doubles coupled-cluster method
作者： Timothy J. Lee , Julia E. Rice
DOI: 10.1016/0009-2614(88)80427-5
关键词: Wave function 、 Computational chemistry 、 Chemistry 、 Basis set 、 Electronic correlation 、 Coupled cluster 、 Gaussian 、 Open shell 、 Molecular orbital 、 Configuration interaction 、 Molecular physics 、 Physical and Theoretical Chemistry 、 General Physics and Astronomy
摘要: Abstract A reformulated set of equations for the closed-shell singles and doubles coupled-cluster (CCSD) method is presented. computational cost 1 2 nv4n02+7nv3n03+1nv2n04 n6 steps obtained, where nv number virtual molecular orbitals included in CCSD procedure, n0 doubly occupied n=n0+nv. Test calculations cis trans isomers FNNF planar pyramidal CH3− are Equilibrium structures determined with large Gaussian basis sets at second-order Moller-Plesset (MP2) perturbation level theory reported used other electron correlation methods. With largest one-particle (144 contracted functions), equilibrium geometries cis- trans-FNNF agree experiment. Based on analyses wavefunctions calculated inversion barrier, it suggested that anion may not exist a configuration but autodetachment an occurs before transition state reached. Comparisons our new procedure demonstrate methods significantly more expensive than similar techniques.
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Gustavo E. Scuseria, Timothy J. Lee, Henry F. Schaefer, Accelerating the convergence of the coupled-cluster approach: The use of the DIIS method Chemical Physics Letters. ,vol. 130, pp. 236- 239 ,(1986) , 10.1016/0009-2614(86)80461-4
Celeste McMichael Rohlfing, P. Jeffrey Hay, The structure and bonding of F2O2 The Journal of Chemical Physics. ,vol. 86, pp. 4518- 4522 ,(1987) , 10.1063/1.452727
M. Okumura, L. I. Yeh, D. Normand, J. J. H. van den Biesen, S. W. Bustamente, Y. T. Lee, Timothy J. Lee, Nicholas C. Handy, Henry F. Schaefer, Radiative decay lifetimes of CH−2 Journal of Chemical Physics. ,vol. 86, pp. 3807- 3815 ,(1987) , 10.1063/1.451939
Mark R. Hoffmann, Jack Simons, A unitary multiconfigurational coupled‐cluster method: Theory and applications Journal of Chemical Physics. ,vol. 88, pp. 993- 1002 ,(1988) , 10.1063/1.454125
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
Timothy J. Lee, Henry F. Schaefer, Systematic study of molecular anions within the self‐consistent‐field approximation: OH−, CN−, C2H−, NH−2, and CH−3 Journal of Chemical Physics. ,vol. 83, pp. 1784- 1794 ,(1985) , 10.1063/1.449367
Paul Saxe, Douglas J. Fox, Henry F. Schaefer, Nicholas C. Handy, The shape‐driven graphical unitary group approach to the electron correlation problem. Application to the ethylene molecule The Journal of Chemical Physics. ,vol. 77, pp. 5584- 5592 ,(1982) , 10.1063/1.443765
Gustavo E. Scuseria, Andrew C. Scheiner, Timothy J. Lee, Julia E. Rice, Henry F. Schaefer, The closed‐shell coupled cluster single and double excitation (CCSD) model for the description of electron correlation. A comparison with configuration interaction (CISD) results Journal of Chemical Physics. ,vol. 86, pp. 2881- 2890 ,(1987) , 10.1063/1.452039
Emmanuel D. Simandiras, Julia E. Rice, Timothy J. Lee, Roger D. Amos, Nicholas C. Handy, On the necessity of f basis functions for bending frequencies Journal of Chemical Physics. ,vol. 88, pp. 3187- 3195 ,(1988) , 10.1063/1.453963
D. J. DeFrees, A. D. McLean, Basis set limit geometries for ammonia at the SCF and MP2 levels of theory Journal of Chemical Physics. ,vol. 81, pp. 3353- 3355 ,(1984) , 10.1063/1.448003