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Thermochemistry in Gaussian

Thermochemistry inGaussianJoseph W. Ochterski, 2000, Gaussian , 2, 2000 AbstractThe purpose of this paper is to explain how various thermochemical values arecomputed inGaussian. The paper documents what equations are used to calculatethe quantities, but doesn t explain them in great detail, so a basic understandingof statistical mechanics concepts, such as partition functions, is output is explained, and a couple of examples, including calculatingthe enthalpy and Gibbs free energy for a reaction, the heat of formation of a moleculeand absolute rates of reaction are worked Introduction22 Sources of components for thermodynamic Contributions from translation.

of statistical mechanics concepts, such as partition functions, is assumed. Gaussian thermochemistry output is explained, and a couple of examples, including calculating the enthalpy and Gibbs free energy for a reaction, the heat of formation of a molecule and absolute rates of reaction are worked out. Contents 1 Introduction 2

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Gaussian 16 Source Code Installation Instructions, Rev. C

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will build with NVIDIA K40, K80, P100 and V100 GPU support and the current type of x86_64 processor. Use a command like this one: % bsd/bldg16 all volta sandybridge to turn on both GPU support and a particular CPU type.

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