iGVPT2 - A program for computing anharmonic corrections to vibration frequencies, based on force field expansion of the potential energy surface in normal mode coordinates.
Download iGVPT2_Linux_64.tar.gz
Save it in your HOME directory and under a terminal, Type :
tar -zxvf iGVPT2*.tar.gzTo compile iGVPT2 from source :
Requirements : cchemilib (see github)
dowanload iGVPT2SRC.zip
unzip iGVPT2SRC
cd iGVPT2SRC
./cleanigvpt2.sh
./compigvpt2.shFew example files are given in "examples" directory.
A (small) user manual is available from : Manual
The description of the methods implemented in iGVPT2 is given in this document : https://arxiv.org/abs/1704.02144
If you used Hybrid method in iGVPT2, please cite :
Fast and Accurate Hybrid QM//MM Approach for Computing, Anharmonic Corrections to Vibrational Frequencies, Loïc Barnes, Baptiste Schindler, Isabelle Compagnon and Abdul-Rahman Allouche, Journal of Molecular Modeling 22, 285 (2016). https://doi.org/10.1007/s00894-016-3135-5
If you used Neural Networks potential implemented in iGVPT2, please cite :
Combining quantum mechanics and machine-learning calculations for anharmonic corrections to vibrational frequencies. J Lam, S Abdul-Al, AR Allouche. J. Chem. Theory Comput. 2020, 1681-1689.https://doi.org/10.1021/acs.jctc.9b00964.
Parallel Multistream Training of High-Dimensional Neural Network Potentials. Singraber, A.; Morawietz, T.; Behler, J.; Dellago, C. J. Chem. Theory Comput. 2019, 15 (5), 3075–3092. https://doi.org/10.1021/acs.jctc.8b01092.
The code is written by Abdul-Rahman Allouche.
The manual is writen by Loïc Barnes.
Testing and Debugging : Loïc Barnes, Baptiste Schindler, Isabelle Compagnon, Abdul-Rahman Allouche
PLEASE register as a iGVPT2 User. This will help to keep up the support for iGVPT2. There is no commitment involved whatsoever. Click here to register.
This software is licensed under the GNU General Public License version 3 or any later version (GPL-3.0-or-later).