A multiconfiguration self‐consistent‐field formalism utilizing the two‐particle density matrix and the unitary group approach

作者： Bernard R. Brooks , William D. Laidig , Paul Saxe , Henry F. Schaefer

DOI: 10.1063/1.439599

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参考文章(18)

Ernest Roy Davidson, Reduced Density Matrices in Quantum Chemistry ,(2012)

Danny L. Yeager, Poul Jo/rgensen, Convergency studies of second and approximate second order multiconfigurational Hartree−Fock procedures Journal of Chemical Physics. ,vol. 71, pp. 755- 760 ,(1979) , 10.1063/1.438363

Bernard R. Brooks, Henry F. Schaefer, The graphical unitary group approach to the electron correlation problem. Methods and preliminary applications Journal of Chemical Physics. ,vol. 70, pp. 5092- 5106 ,(1979) , 10.1063/1.437351

L. M. Cheung, K. R. Sundberg, K. Ruedenberg, Dimerization of carbene to ethylene ChemInform. ,vol. 10, pp. 8024- 8025 ,(1978) , 10.1021/JA00493A050

Geerd H. F. Diercksen, Optimized transformation of four center integrals Theoretical Chemistry Accounts. ,vol. 33, pp. 1- 6 ,(1974) , 10.1007/BF00527620

Nora Sabelli, Jürgen Hinze, Atomic Multiconfiguration Self‐Consistent‐Field Wavefunctions The Journal of Chemical Physics. ,vol. 50, pp. 684- 700 ,(1969) , 10.1063/1.1671117

J. O. Arnold, E. E. Whiting, S. R. Langhoff, MCSCF+CI wavefunctions and properties of the X 2Π and A 2Π states of ClO Journal of Chemical Physics. ,vol. 66, pp. 4459- 4467 ,(1977) , 10.1063/1.433697

E. Clementi, A. Veillard, Correlation Energy in Atomic Systems. IV. Degeneracy Effects Journal of Chemical Physics. ,vol. 44, pp. 3050- 3053 ,(1966) , 10.1063/1.1727179

G. Das, Arnold C. Wahl, Extended Hartree—Fock Wavefunctions: Optimized Valence Configurations for H2 and Li2, Optimized Double Configurations for F2 The Journal of Chemical Physics. ,vol. 44, pp. 87- 96 ,(1966) , 10.1063/1.1726508

Bernard Levy, Gaston Berthier, Generalized brillouin theorem for multiconfigurational SCF theories International Journal of Quantum Chemistry. ,vol. 2, pp. 307- 319 ,(1968) , 10.1002/QUA.560020210