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• W2027406328 abstract "New techniques are described for obtaining MCSCF wavefunctions and energies via the expansion method. These include (i) a simple but generalized algorithm for obtaining symmetrized configurations and the corresponding vector-coupling coefficients for diagonal and off-diagonal matrix elements referred to the symmetry species of a diatomic molecule; (ii) a new iterative scheme which leads to a fast convergence of the MCSCF process provided the starting conditions are properly chosen, and (iii) a method to ensure such proper starting conditions in regard to the form of the initial orbitals." @default.
• W2027406328 created "2016-06-24" @default.
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• W2027406328 date "1972-02-15" @default.
• W2027406328 modified "2023-09-26" @default.
• W2027406328 title "New Techniques for the Computation of Multiconfiguration Self-Consistent Field (MCSCF) Wavefunctions" @default.
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• W2027406328 doi "https://doi.org/10.1063/1.1677438" @default.
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