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- W2026370862 abstract "A consideration of the surrounding environment is necessary for a meaningful analysis of the reaction activity in large molecular systems. We propose an approach to perform unrestricted Hartree-Fock (UHF) calculations within the framework of the fragment molecular orbital (FMO) method (FMO-UHF) to study large systems with unpaired electrons. Prior to an energy analysis one has to optimize geometry, which requires an accurate analytic energy gradient. We derive the FMO-UHF energy and its analytic gradient and implement them into GAMESS. The performance of FMO-UHF is evaluated for a solvated organic molecule and a solvated metal complex, as well as for the active part of a protein, in terms of energy, gradient, and geometry optimization." @default.
- W2026370862 created "2016-06-24" @default.
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- W2026370862 date "2012-07-26" @default.
- W2026370862 modified "2023-10-16" @default.
- W2026370862 title "Unrestricted Hartree-Fock based on the fragment molecular orbital method: Energy and its analytic gradient" @default.
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- W2026370862 doi "https://doi.org/10.1063/1.4737860" @default.
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