[PDF.27co] Geometrical Derivatives of Energy Surfaces and Molecular Properties (Nato Science Series C:)

Geometrical Derivatives of Energy Surfaces and Molecular Properties (Nato Science Series C:)

[PDF.ke65] Geometrical Derivatives of Energy Surfaces and Molecular Properties (Nato Science Series C:)

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 | #15219764 in Books |  1986-02-28 | Original language:English | PDF # 1 |  9.21 x.88 x6.14l,1.54 | File type: PDF | 342 pages

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The development and computational implementation of analytical expres­ sions for the low-order derivatives of electronic energy surfaces and other molecular properties has undergone rapid growth in recent years. It is now fairly routine for chemists to make use of energy gradient information in locating and identifying stable geometries and transition states. The use of second analytical derivative (Hessian or curvature) expressions is not yet routine, and third and ...

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