ezVibe
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: |
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.
