## TROVE Fortran 2003 code:

Theoretical ROVibrational Energies

The code can be obtained from

Theory and development

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 MDPITROVE 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 JCTCKaty 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 D_{nh} 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.