ezVibe

spectrum ezVibe is a vibrational code, written in C++, which implements methods for solving the Watson vibrational Hamiltonian on a potential energy surface (PES). The code calculates numerical integrals of the potential energy and the inverse moment-of-inertia tensor. The PES is treated within the so-called n-mode representation [see Carter et al., JCP 104, 10458 (1997)] which provides a systematic expansion of the full-dimensional surface into 1-, 2-, 3-, etc. dimensional terms, with increasing difficulty to integrate but decreasing contribution to energy.

The program is freely available as an executable which can be used with any of the symmetrized polynomial PESs of Braams et al [see JPC 122, 044308 (2005)], many of which can be downloaded from http://iopenshell.usc.edu/downloads/ezpes. It can also be used with general user-supplied PESs, with modification of the general “PES” class and recompilation. The well-commented source code (via Doxygen program) is also available freely upon request.

Although not standard in the download, this code can be used for the calculation of infrared intensities (requires a dipole moment surface) as well as the calculation of Franck- Condon factors between multiple surfaces. These are fairly easy to implement and further information is available.

Below is a tar file including the executable (Linux 64), documentation, sample PES and input files for ezVibe. Please see the README files for description, references, and documentation.

Download ezVibe: ezVibe.tar.gz

To install, execute:
gzip -d < ezVibe.tar.gz | tar xvf -

Miscellaneous

ezVibe translated to Estonian: courtesy of Paula Nuculescu.

ezVibe translated to Czech: courtesy of Evelina Koprziwova.