Colibri is a code for vibrational structure theory calculations. It provides the following methods/tools:
- Normal mode analysis
- VSCF
- VCI
- On-the-fly PES construction
- FCIDUMP file generator for vDMRG calculations
Colibri can calculate harmonic, mean-field and correlated vibrational energies for both the ground state (ZPVE) and vibrationally excited states.
Colibri is distributed under the BSD 3-clause "New" or "Revised" License.
For more license and copyright information, see the file LICENSE.txt in the repository.
For the installation, the following requirements are needed:
Colibri can be cloned and installed with:
git clone <colibri-repo>
cd colibri
git submodule init && git submodule update
mkdir build && cd build
cmake -D<CMAKE_COMPILE_OPTIONS> ..
makewhere <CMAKE_COMPILE_OPTIONS> can be (optionally) one of the following:
ENABLE_OTF: enable on-the-fly PES construction. If this option is turned on, either SCINE Sparrow, Turbomole or Orca should be available to perform electronic structure calculations.BUILD_SPARROW: automatically build SCINE Sparrow with Scine Colibri.MPIPARALLEL: enable MPI parallelization. Requires OpenMPI to run in parallel.SCINE_BUILD_DOCS: Compile the doxygen documentation. Requires doxygen.
When publishing results obtained with Colibri, please cite the corresponding release as archived on Zenodo (please use the DOI of the respective release).
In addition, we kindly request you to cite the following article when using Colibri:
N. Glaser, A. Baiardi, M. Reiher "Flexible DMRG-based framework for anharmonic vibrational calculations", J. Chem. Theory Comput., 2023, https://doi.org/10.1021/acs.jctc.3c00902.
In case you should encounter problems or bugs, please write a short message to [email protected].
SCINE Colibri makes use of the following third-party libraries: