Set of programs developed in IgorPro for the numerical solution of the radial-nuclear equation for diatomic molecules, to obtain the energy levels and the wavefunctions for the rotation-vibration states. In the related research, these programs were used for H2 and isotopologues.
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
Python module implementing the collocation method for 1D ro-vibrational Schroedinger equation. This repo also includes datasets on ro-vibrational wavefunctions and polarizabilities of 12 diatomic molecules.
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