iGVPT2 is a program for computing anharmonic corrections to vibration frequencies, based on force field expansion of the potential energy surface in normal mode coordinates.
iGVPT2 supports several computation chemistry packages(CCP).
DFTB+, FireFly, Gamess-US, Gaussian, Molpro, OpenMopac and Orca are supported. Other CCP can be supported via a plug-in (script or program) to be written by the user.
Only energies and dipoles are needed. Any method implemented in the supported CCP can be used, including the methods where the analytical gradient is not yet implemented.
The real time calculation can be reduced due to our highly parallelized code. It can be also reduced using the hybrid approaches implemented in iGVPT2.
Hybrid "Abinitio Harmonic"//Semi-empirical or "Abinitio Harmonic"//MM calculations are possible.
The methods implemented in iGVPT2 are described in this paper : Paper
The manual of iGVPT2 is available from here : Manual
Few example files for an easy start, are available from here : Examples
You can download iGVPT2 from : https://github.com/allouchear/iGVPT2
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