Vibrations is a Python code for vibrational calculations with user-defined vibrational modes. For an overview of the capabilities of the code, see the following articles [ChemPhysChem 15 (2014) 3365] (http://dx.doi.org/10.1002/cphc.201402251), J. Chem. Phys. 144 (2016) 164111, and [J. Phys. Chem. Lett. 7 (2016) 3084] (http://dx.doi.org/10.1021/acs.jpclett.6b01451).
Vibrations is an independent code that for running needs only Python standard packages, extended with NumPy and SciPy. However, for typical usage, when normal modes from previous calculations are read in, and/or the potential energy surfaces are calculated with QM programs, additional packages are needed
- LocVib package for reading in normal modes, localizing them, etc. (needed also for running the tests)
- PyADF suite as an interface to QM codes, for calculating potential energy and property surfaces
Just clone this repository, update $PYTHONPATH environment variable accordinly,
and run the tests in tests directory.
cd tests
pyton tests.py
Documentation can be built using Sphinx in the doc directory.
See examples directory for some examples of typical runs.
Vibrations can be run using Python's interpreter, or interactively with some of the interactive Python consoles.