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[ascl:2007.019] TROVE: Theoretical ROVibrational Energies

TROVE (Theoretical ROVibrational Energies) performs variational calculations of rovibrational energies for general polyatomic molecules of arbitrary structure in isolated electronic states. The software numerically constructs the kinetic energy operator, which is represented as an expansion in terms of internal coordinates. The code is self-contained, requiring no analytical pre-derivation of the kinetic energy operator. TROVE is also general and can be used with any internal coordinates.

Code site:
https://github.com/Trovemaster/TROVE
Used in:
https://ui.adsabs.harvard.edu/abs/2020arXiv200713020Y
Described in:
https://ui.adsabs.harvard.edu/abs/2007JMoSp.245..126Y
Bibcode:
2020ascl.soft07019Y

Views: 246

ascl:2007.019
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