Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH+, CO, and H2O

The linear response function for a coupled cluster singles and doubles wave function is used to calculate vertical electronic energies for the closed shell system Be, CH+, CO, and H2O. It is shown that excitations of single electron replacement character can be described accurately in such an approach. Improved convergence is obtained using a preconditioned form of the coupled cluster linear response matrix.

[1]  E. Davidson.  The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices , 1975 .

[2]  J. Olsen,et al.  Excitation energies in Be: A comparison of multiconfigurational linear response and full configuration interaction calculations , 1986 .

[3]  D. Mukherjee.  Aspects of linked cluster expansion in general model space many-body perturbation and coupled-cluster theory , 1986 .

[4]  Hideo Sekino,et al.  A linear response, coupled‐cluster theory for excitation energy , 1984 .

[5]  Jeppe Olsen,et al.  Linear response calculations for large scale multiconfiguration self‐consistent field wave functions , 1988 .

[6]  Trygve Helgaker,et al.  Coupled cluster energy derivatives. Analytic Hessian for the closed‐shell coupled cluster singles and doubles wave function: Theory and applications , 1990 .

[7]  Hans-Joachim Werner,et al.  PNO-CI and PNO-CEPA studies of electron correlation effects , 1976 .

[8]  Rodney J. Bartlett,et al.  The equation-of-motion coupled-cluster method: Excitation energies of Be and CO , 1989 .

[9]  G. Herzberg,et al.  Constants of diatomic molecules , 1979 .

[10]  S. Peyerimhoff,et al.  Calculations on the electronic spectrum of water , 1974 .

[11]  S. Bashkin,et al.  Atomic energy levels and Grotrian diagrams , 1975 .

[12]  U. Kaldor.  Direct calculation of excitation energies by the coupled‐cluster method: Mg and Ar atoms , 1986 .

[13]  Jeppe Olsen,et al.  Excitation energies, transition moments and dynamic polarizabilities for CH+. A comparison of multiconfigurational linear response and full configuration interaction calculations , 1989 .

[14]  H. Monkhorst,et al.  Some aspects of the time-dependent coupled-cluster approach to dynamic response functions , 1983 .

[15]  R. Bartlett,et al.  Multireference coupled‐cluster method: Ionization potentials and excitation energies for ketene and diazomethane , 1989 .

[16]  R. Bartlett,et al.  MBPT and coupled cluster calculation on the neon atom with numerical orbitals , 1987 .

[17]  Hans Ågren,et al.  MC SCF optimization using the direct, restricted step, second-order norm-extended optimization method , 1984 .

[18]  N. Elander,et al.  Spectroscopic constants and radiative lifetimes for valence‐excited bound states in SiO , 1976 .

[19]  Trygve Helgaker,et al.  Analytical Calculation of Geometrical Derivatives in Molecular Electronic Structure Theory , 1988 .

[20]  V. Kellö,et al.  Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties , 1991 .

[21]  Josef Paldus,et al.  Spin‐adapted multireference coupled‐cluster approach: Linear approximation for two closed‐shell‐type reference configurations , 1988 .

[22]  Julia E. Rice,et al.  The closed‐shell coupled cluster single and double excitation (CCSD) model for the description of electron correlation. A comparison with configuration interaction (CISD) results , 1987 .

[23]  R. Bartlett.  Coupled-cluster approach to molecular structure and spectra: a step toward predictive quantum chemistry , 1989 .

[24]  Jens Oddershede,et al.  A coupled cluster polarization propagator method applied to CH , 1986 .

[25]  Rodney J. Bartlett,et al.  An open-shell spin-restricted coupled cluster method: application to ionization potentials in nitrogen , 1988 .

[26]  Bishop,et al.  Extended coupled-cluster method. II. Excited states and generalized random-phase approximation. , 1987, Physical review. A, General physics.

[27]  T. H. Dunning.  Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First‐Row Atoms , 1970 .