Abstract
It exists many reasons to compute the gradient and the force constant matrix of a chemical system. First of all those quantities are interesting in order to locate a stationary point. Further they let us enable to perform the vibrational and the thermodyna-mical analysis.
As all the available programs and methods are not implemented for performing those computations we propose here a purely numerical approach.
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© 1981 D. Reidel Publishing Company, Dordrecht, Holland
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Sana, M. (1981). A Numerical Approach for Finding Stationary Points and for Computing Force Constant Matrices: The Experimental Designs in Local Analytical Surfaces. Application to the Vibrational and to the Thermodynamical Analysis. In: Csizmadia, I.G., Daudel, R. (eds) Computational Theoretical Organic Chemistry. NATO Advanced Study Institutes Series, vol 67. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-8472-1_10
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DOI: https://doi.org/10.1007/978-94-009-8472-1_10
Publisher Name: Springer, Dordrecht
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