Abstract
AbstractA computation scheme is proposed to determine the wave‐functions of molecular systems within the framework of the CMC SCF theory and the APSG SCF approach. The orbital optimization is carried out by the refined first‐order one‐electron Hamiltonian method. Explicit expressions of the first and second energy derivatives are obtained. In the suggested scheme all the calculations are based on using the matrices of the “partial” Coulomb and the exchange operators constructed over the orbitals at the current iteration cycle.
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