Specific CI calculation of energy differences: Transition energies and bond energies
暂无分享,去创建一个
Jean-Paul Malrieu | O. Castell | J. Malrieu | R. Caballol | Rosa Caballol | Josefa Miralles | O. Castell | J. Miralles
[1] Kerstin Andersson,et al. Second-order perturbation theory with a CASSCF reference function , 1990 .
[2] P. Taylor,et al. A full CI treatment of the 1A1-3B1 separation in methylene , 1986 .
[3] B. Ruscic,et al. A photoionization study of the vinyl radical , 1988 .
[4] J. Malrieu,et al. Observable-dedicated molecular orbitals. I. Method and illustrations , 1991 .
[5] J. Malrieu,et al. Four self-consistent dressing to achieve size-consistency of singles and doubles configuration interaction , 1992 .
[7] W. Goddard,et al. Correlation‐consistent singlet–triplet gaps in substituted carbenes , 1988 .
[8] Poul Jo,et al. An order analysis of the particle–hole propagator , 1977 .
[9] W. Goddard,et al. Electron correlation, basis sets, and the methylene singlet–triplet gap , 1987 .
[10] H. Monkhorst,et al. Some aspects of the time-dependent coupled-cluster approach to dynamic response functions , 1983 .
[11] R. Broer,et al. Ab initio study of the singlet—triplet splitting in simple models for dichloro- and difluoro-bridged Cu(II) dimers , 1986 .
[12] P. Jørgensen,et al. Frequency dependent polarizabilities in a multiconfigurational time dependent Hartree-Fock approximation , 1980 .
[13] V. McKoy,et al. HIGHER RANDOM-PHASE APPROXIMATION AS AN APPROXIMATION TO THE EQUATIONS OF MOTION. , 1970 .
[14] B. Brandow. Linked-Cluster Expansions for the Nuclear Many-Body Problem , 1967 .
[15] J. Malrieu. Cancellations Occurring in the Calculation of Transition Energies by a Perturbation Development of Configuration Interaction Matrices , 1967 .
[16] A. C. Wahl,et al. New Techniques for the Computation of Multiconfiguration Self‐Consistent Field (MCSCF) Wavefunctions , 1972 .
[17] Jens Oddershede,et al. Polarization Propagator Calculations , 1978 .
[18] W. Goddard,et al. New predictions for singlet-triplet gaps of substituted carbenes , 1987 .
[19] A. C. Wahl,et al. Extended Hartree—Fock Wavefunctions: General Theory of Optimized‐Valence Configurations and Its Application to Diatomic Molecules , 1967 .
[20] U. Kaldor,et al. Open-shell coupled-cluster method: Direct calculation of excitation energies , 1986 .
[21] F. Illas,et al. Inexpensive determinations of valence virtual MOs for CI calculations , 1986 .
[22] J. P. Malrieu,et al. Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth‐order wavefunctions , 1973 .
[23] Y. Öhrn,et al. Atomic and molecular electronic spectra and properties from the electron propagator , 1974 .
[24] P. Jørgensen,et al. A multiconfigurational time-dependent hartree-fock approach , 1979 .
[25] R. Caballol,et al. Variational calculation of small energy differences. The singlet-triplet gap in [Cu2Cl6]2− , 1992 .
[26] Björn O. Roos,et al. Second-order perturbation theory with a complete active space self-consistent field reference function , 1992 .
[27] E. Dalgaard. Quadratic response functions within the time-dependent Hartree-Fock approximation , 1982 .
[28] E. Carter,et al. Ab Initio Bond Strengths in Ethylene and Acetylene , 1990 .
[29] A. D. McLean,et al. The interacting correlated fragments model for weak interactions, basis set superposition error, and the helium dimer potential , 1989 .
[30] J. Cizek,et al. Green's function approach to the direct perturbation calculation of the excitation energies of closed shell fermion systems , 1974 .
[31] T. Dunning,et al. On the orbital description of the 4s3dn+1 states of the transition metal atoms , 1980 .
[32] W. Goddard,et al. Bonding in transition-metal-methylene complexes. 2. (RuCH2)+, a complex exhibiting low-lying methylidene-like and carbene-like states. , 1986, Journal of the American Chemical Society.
[33] S. Benson,et al. Kinetics of the reaction chlorine atom + ethylene .dblharw. vinyl + hydrogen chloride: heat of formation of the vinyl radical , 1988 .
[34] M. W. Ribarsky. General structure of excitations in many-body systems: Applications to atoms , 1975 .
[35] I. Shavitt,et al. Accurate ab initio calculations on the singlet--triplet separation in methylene , 1978 .
[36] D. Gutman,et al. Kinetics and thermochemistry of ethenyl and chloroethenyl radicals: study of the ethenyl + hydrogen chloride = ethene + chlorine atom and chloroethenyl + hydrogen chloride = chloroethene + chlorine atom reactions , 1989 .
[37] Stefano Evangelisti,et al. Convergence of an improved CIPSI algorithm , 1983 .
[38] W. C. Lineberger,et al. Bond Strengths of Ethylene and Acetylene , 1990 .
[39] Chuan Yi Tang,et al. A 2.|E|-Bit Distributed Algorithm for the Directed Euler Trail Problem , 1993, Inf. Process. Lett..
[40] David J Rowe,et al. EQUATIONS-OF-MOTION METHOD AND THE EXTENDED SHELL MODEL. , 1968 .
[41] Robert J. Buenker,et al. Comparison of perturbatively corrected energy results from multiple reference double‐excitation configuration‐interaction method calculations with exact full configuration‐interaction benchmark values , 1990 .
[42] J. Malrieu,et al. Comparison between experimentally and theoretically determined potential curves of the Ar2* lowest states , 1981 .
[43] W. Goddard,et al. Correlation‐consistent configuration interaction: Accurate bond dissociation energies from simple wave functions , 1988 .
[44] P. Durand,et al. Testing the arbitrariness and limits of a pseudopotential technique through calculations on the series of diatoms HF, AlH, HCl, AlF, AlCl, F2, Cl2 , 1980 .
[45] Michael J. Frisch,et al. Toward a systematic molecular orbital theory for excited states , 1992 .
[46] J. Bearden,et al. Atomic energy levels , 1965 .
[47] C. Bauschlicher,et al. Full CI benchmark calculations for several states of the same symmetry , 1987 .
[48] A. D. McLean,et al. The binding energy of the ground state of Be2 , 1983 .