Published February 22, 2021 | Version v1
Dataset Open

TROVE Benchmarks

Authors/Creators

  • 1. Sergey
  • 2. Andrey
  • 3. James

Description

This is a set of sample inputs and outputs for the software TROVE and is intended for use as a regression test.

Files

Files (51.8 MB)

Name Size Download all
md5:7fcb124ac5ec812d26e60eba1d309932
51.8 MB Download

Additional details

Funding

UK Research and Innovation
The COSMOS Consortium: Fundamental Cosmology, Dark Energy and the Cosmic Microwave Sky ST/H008586/1
UK Research and Innovation
DiRAC SMP Facility: Revealing the Structure of the Universe ST/J005673/1
UK Research and Innovation
The Structure of the Universe: Cosmology, Exoplanets and Lattice QCD ST/K00333X/1

References

  • S. N. Yurchenko, W. Thiel, and P. Jensen, Theoretical ROVibrational Energies (TROVE): A robust numerical approach to the calculation of rovibrational energies for polyatomic molecules, J. Mol. Spectrosc. 245, 126 (2007) https://doi.org/10.1016/j.jms.2007.07.009
  • A. Yachmenev and S. N. Yurchenko, Automatic differentiation method for numerical construction of the rotational-vibrational Hamiltonian as a power series in the curvilinear internal coordinates using the Eckart frame, J. Chem. Phys. 143, 014105 (2015). https://doi.org/10.1063/1.4923039
  • S. N. Yurchenko, A. Yachmenev, and R. I. Ovsyannikov, Symmetry adapted ro-vibrational basis functions for variational nuclear motion: TROVE approach, J. Chem. Theory Comput. 13, 4368 (2017). https://doi.org/10.1021/acs.jctc.7b00506