Theory and development

TROVE Fortran 2003 code:
Theoretical ROVibrational Energies

The code can be obtained from


Duo Fortran 2003 code:
A general program for calculating spectra of diatomic molecules

The code can be obtained from

GitHub Manual

ExoCross Fortran 2003 code:
A general program for generating spectra from molecular line lists

The code can be obtained from

GitHub Manual

Transformation Properties under the Operations of the Molecular Symmetry Groups G36 and G36(EM) of Ethane H3CCH3

A detailed description of the symmetry properties of the ethane, with the aim of facilitating the variational calculations of rotation-vibration spectra is presented.

Read paper at MDPI
TROVE symmetries

Symmetry adapted ro-vibrational basis functions:
TROVE approach

Sergei N. Yurchenko, Andrey Yachmenev, and Roman I. Ovsyannikov

We present a general, numerically motivated approach to the construction of symmetry adapted basis functions for solving ro-vibrational Schrödinger equations. The approach is based on the property of the Hamiltonian operator to commute with the complete set of symmetry operators and hence to reflect the symmetry of the system. The symmetry adapted ro-vibrational basis set is constructed numerically by solving a set of reduced vibrational eigenvalue problems. Our method is implemented in the variational approach TROVE and has been successfully applied to a number of problems covering the most important molecular symmetry groups.

Read the paper in JCTC
TROVE symmetries

Symmetry Adaptation of the Rotation-Vibration Theory for Linear Molecules

Katy L. Chubb, Per Jensen and Sergei N. Yurchenko

A numerical application of linear-molecule symmetry properties, described by the D∞h point group, is formulated in terms of lower-order symmetry groups Dnh with finite n. Character tables and irreducible representation transformation matrices are presented. These groups can subsequently be used in the construction of symmetry-adapted ro-vibrational basis functions for solving the Schrödinger equations of linear molecules. Acetylene is used as an example of a linear molecule of D∞h point group symmetry to illustrate the symmetrisation procedure of the variational nuclear motion program TROVE.

Read the paper in Symmetry