On the integration accuracy in molecular density functional theory calculations using Gaussian basis sets (Q5934217)
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scientific article; zbMATH DE number 1606153
| Language | Label | Description | Also known as |
|---|---|---|---|
| English | On the integration accuracy in molecular density functional theory calculations using Gaussian basis sets |
scientific article; zbMATH DE number 1606153 |
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On the integration accuracy in molecular density functional theory calculations using Gaussian basis sets (English)
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26 July 2001
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coupled perturbed Kohn-Sham
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energetics
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geometries
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vibrational frequencies
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infrared intensities
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Gaussian 98 program system
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third-row transition metal systems
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