Welcome to TROVE’s documentation!

TROVE (Theoretical ROtational Vibrational Energies) is a suite of programs primarily designed for the calculation of molecular spectra.

Getting started:

• Introduction
  • What is TROVE?
  • What is this manual for?
  • Main Contributors
• TROVE Quick start
  • Calculation steps
  • Input File Keywords and Check Point Files
• Getting TROVE
• Theory
  • The TROVE Approach
  • Numerical Construction of Kinetic Energy Operator
  • Vibrational Coordinates
  • Expansion of the Potential Energy Function
  • Vibrational Basis Functions and Matrix Elements
  • Rotational Basis Functions
  • Diagonalisation of the Hamiltonian
  • Symmetrised Basis Functions in TROVE
  • The Contraction Method
  • Intensity Calculations in TROVE
• Outputs
  • Beginning Output
  • Rotational-Vibrational energies and quantum numbers
  • Transition Moment output
  • Intensity output
  • Checkpoint File Outputs

TROVE elements

• Frames and vibrational coordinates
• Z-matrix
• Symmetry
• Basis sets
• Checkpoints
• Quantum numbers

TROVE systems

• Molecules
• Potential energy functions
• Kinetic energy operators
• Dipole moment functions
• Adding new molecules

TROVE functionality

• Line lists and Spectra
• Refinement
• Additional Features
• RichMol: Interfacing with other molecular codes
• Benchmarks and examples

Summary

• Glossary
• How to cite TROVE
• References
• MIT License

Please report issues at github_ or contact Sergey Yurchenko via s.yurchenko@ucl.ac.uk for any questions.

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