A spin correction procedure for unrestricted Hartree-Fock and Møller-Plesset wavefunctions for singlet diradicals and polyradicals

[1]  L. Radom,et al.  Deceptive convergence in Møller-Plesset perturbation energies , 1986 .

[2]  H. Bernhard Schlegel,et al.  Potential energy curves using unrestricted Mo/ller–Plesset perturbation theory with spin annihilation , 1986 .

[3]  K. Yamaguchi,et al.  MOLECULAR ORBITAL (MO) THEORY FOR MAGNETICALLY INTERACTING ORGANIC COMPOUNDS. AB-INITIO MO CALCULATIONS OF THE EFFECTIVE EXCHANGE INTEGRALS FOR CYCLOPHANE-TYPE CARBENE DIMERS , 1986 .

[4]  H. Schlegel,et al.  Ab initio calculations on the barrier height for the hydrogen addition to ethylene and formaldehyde. The importance of spin projection , 1986 .

[5]  Peter J. Knowles,et al.  On the convergence of the Møller-Plesset perturbation series , 1985 .

[6]  F. B. Brown,et al.  Dissociation potential for breaking a CH bond in methane , 1985 .

[7]  I. Shavitt.  Geometry and singlet−triplet energy gap in methylene: a critical review of experimental and theoretical determinations , 1985 .

[8]  E. Davidson,et al.  A theoretical determination of the electron affinity of methylene , 1982 .

[9]  H. Fukutome.  Unrestricted Hartree–Fock theory and its applications to molecules and chemical reactions , 1981 .

[10]  B. Roos,et al.  A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach , 1980 .

[11]  B. Roos,et al.  A Comparison of the Super-CI and the Newton-Raphson Scheme in the Complete Active Space SCF Method , 1980 .

[12]  W. Goddard,et al.  Ab initio studies on the singlet–triplet splitting of methylene (CH2) , 1977 .

[13]  John A. Pople,et al.  Self‐consistent molecular orbital methods. XVIII. Constraints and stability in Hartree–Fock theory , 1977 .

[14]  P. Hay,et al.  Polarization CI wavefunctions: the valence states of the NH radical , 1976 .

[15]  William A. Goddard,et al.  The generalized valence bond description of O2 , 1975 .

[16]  J. Lents.  An evaluation of molecular constants and transition probabilities for the NH free radical , 1973 .

[17]  Paul H. Krupenie.  The Spectrum of Molecular Oxygen , 1972 .

[18]  F. Sasaki,et al.  Spin-Component Analysis of Single-Determinant Wavefunctions , 1963 .

[19]  G. G. Hall,et al.  Single determinant wave functions , 1961, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.

[20]  P. Löwdin.  Quantum Theory of Many-Particle Systems. III. Extension of the Hartree-Fock Scheme to Include Degenerate Systems and Correlation Effects , 1955 .