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- W1721299773 abstract "Publisher Summary This chapter reviews the developments of the Elementary Jacobi Rotation (EJR) algorithms. The Jacobi Rotation techniques may be considered viable alternative procedures to the usual self-consistent field (SCF) and Unitary Transformation algorithms. The chapter deals with the current state of the art in the calculation of the minimal rotation steps leading to the optimal energy and wave function. Various energy forms, mono- and multi-configurational are studied, and several results are provided to illustrate the way optimal orthonormality constrained energies are obtained. The use of EJR as a tool for quantum chemical purposes may be based on the simple transformation of a couple of MO functions. The Elementary Jacobi Rotations can be taken as an alternative form for the unitary matrix transformation of the multi-configuration energy. The structure of MC elementary Jacobi rotations is discussed. Finally, the chapter describes several used algorithms, which are important for efficient implementation of the rotations, as well as some relationships between energy optimization and localization procedures." @default.
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- W1721299773 date "1989-01-01" @default.
- W1721299773 modified "2023-10-18" @default.
- W1721299773 title "Jacobi Rotations: A General Procedure for Electronic Energy Optimization" @default.
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- W1721299773 doi "https://doi.org/10.1016/s0065-3276(08)60630-9" @default.
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