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- W4200606424 abstract "Maximum overlap methods are effective tools for optimizing challenging ground- and excited-state wave functions using self-consistent field models such as Hartree-Fock and Kohn-Sham density functional theory. Nevertheless, such models have shown significant sensitivity to the user-defined initial guess of the target wave function. In this work, a projection operator framework is defined and used to provide a metric for non-aufbau orbital selection in maximum-overlap-methods. The resulting algorithms, termed the Projection-based Maximum Overlap Method (PMOM) and Projection-based Initial Maximum Overlap Method (PIMOM), are shown to perform exceptionally well when using simple user-defined target solutions based on occupied/virtual molecular orbital permutations. This work also presents a new metric that provides a simple and conceptually convenient measure of agreement between the desired target and the current or final SCF results during a calculation employing a maximum-overlap method." @default.
- W4200606424 created "2021-12-31" @default.
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- W4200606424 date "2021-12-22" @default.
- W4200606424 modified "2023-10-18" @default.
- W4200606424 title "Using projection operators with maximum overlap methods to simplify challenging self‐consistent field optimization" @default.
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- W4200606424 doi "https://doi.org/10.1002/jcc.26797" @default.
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