AnharmoniCAOS

Given dynamical coefficients and/or derivatives of the ionic potential with respect to normal (harmonic) vibrational modes, compute anharmonic energies and electric dipole-permitted transitions and intensities using nearly-degenerate perturbation theory (i.e. properly accounting for Fermi and Darling-Dennison resonances).

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License

GNU General Public License version 3.0 (GPLv3)

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Additional Project Details

Intended Audience

Science/Research

User Interface

Console/Terminal

Programming Language

Related Categories

C Molecular Science Software, C Physics Software, C Quantum Computing Software

Registered

2012-05-21

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