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. The elements of the kinetic G-matrix and pseudopotential are printed in separate files in terms of expansion order of the internal coordinates followed by the calculated coefficient.
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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
katychubb/linear_KEO
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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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