Welcome to TROVE’s documentation!

Contents:

• Introduction
  • What is TROVE?
  • What is this manual for?
• TROVE Quickstart
  • Calculation steps
  • Input File Keywords and Check Point Files
• 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
• Frames and vibrational coordinates
  • Triatomics
  • Tetratomics
  • Fuive-atomic molecules
  • Six-atomic molecules
• Symmetry
  • C(M)
  • Cs(M)
  • C_2v(M)
  • C3v(M)
  • D_3h(M)
  • T_d(M)
• Outputs
  • Beginning Output
  • Rotational-Vibrational energies and quantum numbers
  • Transition Moment output
  • Intensity output
  • Checkpoint File Outputs
• Checkpoints
  • List of checkpoints
  • “Fingerprints”
  • Structure of the description checkpoints
• Quantum numbers
  • Largest basis set contribution approach
• Molecules
  • Hydrogen sulfide, H₂S
  • Methyl cation, CH₃⁺
  • Carbon monoxide, CO
  • Ammonia, NH₃
  • Methane, CH₄
  • Sulfur trioxide, SO₃
  • Hydrogen peroxide, H₂O₂
  • Phosphine, PH₃
  • Formaldehyde, H₂CO
  • Silane, SiH₄
  • Methyl chloride, CH₃Cl
  • Ethylene, C₂H₄
  • Phosphorus trifluoride, PF₃
• Potential energy functions
  • Potential Block
  • Implemented PEFs
• Adding new molecules
  • Adding a Similar Symmetry Molecule
  • Setting Up a New Molecule
• Linelists and Spectra
  • Choosing absorption parameters
  • Intensities with GAIN
  • Exocross
• Refinement
  • Refinement with TROVE: Theory
  • Refinement Implementation with TROVE
• Additional Features
  • Splitting and Stitching
  • Restarting
  • Fast-CI
  • Storing Hamiltonian and External Diagonalization
  • Transition Moment Intensity Pruning
• Getting TROVE
• Benchmarks and examples
• References
• MIT License

News

Indices and tables

• Index

• Module Index

• Search Page

The documentaiton has been written by Barry Mant.

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