Gmat. A software tool for the computation of the rovibrational G matrix Original Research Article

Gmat is a C++ program able to compute the rovibrational G matrix in molecules of arbitrary size. This allows the building of arbitrary rovibrational Hamiltonians. In particular, the program is designed to work with the structural results of potential energy hypersurface mappings computed in computer clusters or computational Grid environments. In the present version, 1.0, the program uses internal coordinates as vibrational coordinates, with the principal axes of inertia as body-fixed system. The main design implements a complete separation of the interface and functional parts of the program. The interface part permits the automatic reading of the molecular structures from the output files of different electronic structure codes. At present, Gamess and Gaussian output files are allowed. To such an end, use is made of the object orientation polymorphism characteristic. The functional part computes numerically the derivatives of the nuclear positions respect to the vibrational coordinates. Very accurate derivatives are obtained by using central differences embedded in a nine levels Richardson extrapolation procedure.