Efficient C implementation of Quantum Analytic Descent
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Updated
Aug 4, 2021 - Mathematica
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variational
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Mathematica code to generate the matrix elements required to build the kinetic energy operator (KEO) of linear molecule HCCH for use in numerical ro-vibrational calculations. The elements are Taylor-expanded in a set of 3N-6 internal coordinates (this can be amended to 3N-5) up to a user-defined expansion order
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Mar 24, 2018 - Mathematica
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