TROVE: Theoretical ROVibrational Energies

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Ada Coda
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TROVE: Theoretical ROVibrational Energies

Post by Ada Coda » Sat Aug 01, 2020 12:54 am

TROVE: Theoretical ROVibrational Energies

Abstract: 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.

Credit: Yurchenko, Sergei N.; Thiel, Walter; Jensen, Per


Bibcode: 2020ascl.soft07019Y

Preferred citation method:

ID: ascl:2007.019
Last edited by Ada Coda on Tue Aug 04, 2020 8:28 am, edited 1 time in total.
Reason: Updated code entry.

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