On analytical derivatives for geometry optimization in the polarizable continuum model (Q652707)
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scientific article; zbMATH DE number 5988586
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| English | On analytical derivatives for geometry optimization in the polarizable continuum model |
scientific article; zbMATH DE number 5988586 |
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On analytical derivatives for geometry optimization in the polarizable continuum model (English)
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15 December 2011
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polarizable continuum model
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shape derivative
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boundary integral equations
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0.8497707
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0.8380232
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0.8374611
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0.8369355
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0.83394706
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0.8306024
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0.83039373
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