C3v Top Data System (C3vTDS) software for spectrum simulation of XY3Z symmetric-top molecules using the O(3)⊃C∞v⊃C3v group chain

The C3v Top Data System (C3vTDS) program suite has been developed with the aim of studying any rovibrational band or polyad of XY3Z (C3v) symmetric-tops molecules in a singlet electronic state. It is developed in the same way as similar programs for various molecular symmetries (Td, Oh, C4v, C2v and D2h). We work in the O(3)⊃C∞v⊃C3v group chain and this choice has consequences on the method used to specify the input parameters for Hamiltonian and transition moment calculations. One example concerning the ν2 band of the CH312D symmetric-top molecule is presented. This package consists in a series of FORTRAN programs called by scripts. The whole package is freely accessible through ftp (user anonymous) at jupiter.u-bourgogne.fr or through the World Wide Web at http://www.icb.cnrs.fr/OMR/SMA/SHTDS/C3VTDS.html.