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• W2146300023 abstract "A practical and efficient method is proposed for calculating localization and delocalization indices at post-Hartree-Fock levels, and the method is tested at the CISD/6-311G++(2d, 2p) level for a large set of molecules. Our method, which utilizes wave functions written in the natural molecular orbital format and obtained with GAUSSIAN 94 or GAUSSIAN 98, convincingly extends the concepts established at the HF level." @default.
• W2146300023 created "2016-06-24" @default.
• W2146300023 creator A5004949574 @default.
• W2146300023 creator A5049676256 @default.
• W2146300023 date "2003-01-22" @default.
• W2146300023 modified "2023-10-05" @default.
• W2146300023 title "A practical and efficient method to calculate AIM localization and delocalization indices at post‐HF levels of theory" @default.
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• W2146300023 doi "https://doi.org/10.1002/jcc.10188" @default.
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