A multi-reference coupled-cluster method for molecular applications

Abstract A new size-extensive, multi-reference coupled-cluster method that properly includes the important effects of semi-internal excitations is presented and

[1]  S. Salomonson,et al.  Many-Body Perturbation Theory of the Effective Electron-Electron Interaction for Open-Shell Atoms , 1980 .

[2]  W. Butscher,et al.  Calculation of the vertical electronic spectrum of the nitrogen molecule using the mrd-ci method , 1978 .

[3]  Nicholas C. Handy,et al.  Exact solution (within a double-zeta basis set) of the schrodinger electronic equation for water , 1981 .

[4]  Ajit Banerjee,et al.  Applications of multiconfigurational coupled‐cluster theory , 1982 .

[5]  R. Bartlett,et al.  The quartic force field of H2O determined by many‐body methods that include quadruple excitation effects , 1979 .

[6]  K. Freed,et al.  Ab initio effective valence shell hamiltonian calculation of the valence state potential curves of CH and CH , 1981 .

[7]  B. Roos,et al.  MCSCF–CI calculations of the ground state potential curves of LiH, Li2, and F2 , 1981 .

[8]  G. D. Purvis,et al.  Comparison of MBPT and coupled-cluster methods with full CI. Importance of triplet excitation and infinite summations☆ , 1983 .

[9]  N. Handy,et al.  Full CI calculations on BH, H2O, NH3, and HF , 1983 .

[10]  B. Brandow.  Linked-Cluster Expansions for the Nuclear Many-Body Problem , 1967 .

[11]  Bernard Kirtman,et al.  Simultaneous calculation of several interacting electronic states by generalized Van Vleck perturbation theory , 1981 .

[12]  U. Kaldor.  Many-Body Perturbation-Theory Calculations for Excited Molecular States , 1973 .

[13]  C. Bloch,et al.  Sur la théorie des perturbations des états liés , 1958 .

[14]  U. Kaldor,et al.  Many‐body perturbation theory applied to eight states of BH , 1976 .

[15]  Gabriel Hose,et al.  A General-Model-Space Diagrammatic Perturbation Theory , 1980 .

[16]  Rodney J. Bartlett,et al.  Molecular Applications of Coupled Cluster and Many-Body Perturbation Methods , 1980 .

[17]  P. Wormer,et al.  Relationship between configuration interaction and coupled cluster approaches , 1982 .

[18]  L. T. Redmon,et al.  Multidimensional many‐body theory: Diagrammatic implementation of a canonical van Vleck formalism , 1982 .

[19]  D. Mukherjee,et al.  Correlation problem in open-shell atoms and molecules. A non-perturbative linked cluster formulation , 1975 .

[20]  L. T. Redmon,et al.  Quasidegenerate perturbation theories. A canonical van Vleck formalism and its relationship to other approaches , 1980 .

[21]  K. Freed,et al.  Analysis of abinitio effective valence shell Hamiltonian calculations using third order quasidegenerate many‐body perturbation theory , 1981 .

[22]  I. Lindgren,et al.  Numerical Many-Body Perturbation Calculations on Be-like Systems Using a Multi-Configurational Model Space , 1980 .

[23]  Henry F. Schaefer,et al.  Multiconfiguration self‐consistent‐field study of the importance of triply and quadruply excited electronic configurations in the water molecule , 1980 .

[24]  U. Kaldor.  Degenerate many‐body perturbation theory: Excited states of H2 , 1975 .

[25]  R. Bartlett.  Many-Body Perturbation Theory and Coupled Cluster Theory for Electron Correlation in Molecules , 1981 .