4
$\begingroup$

I want to perform Energy Decomposition Analysis (EDA) between Tannic acid and K+ using VASP, is there a way to perform EDA using VASP?

$\endgroup$

1 Answer 1

2
$\begingroup$

To my knowledge, VASP does not provide built-in tools specifically designed for energy decomposition analysis.

You need to do some post-processing. Take a look at this https://doi.org/10.1021/acs.jctc.8b00957 where the authors used VASP along with CP2K to do EDA for the interaction between gas molecules and metal surface. Moreover, if you are not restricted to using VASP, you may check https://doi.org/10.26434/chemrxiv-2023-n79rz where EDA is based on dispersion-corrected DFT. It is a shell script implemented to calculations done with Gaussian quantum chemistry program and Multiwfn wavefunction analysis code. Other option is PSi4 which is an open-source quantum chemistry software package that provides various methods for EDA calculations

$\endgroup$

You must log in to answer this question.

Not the answer you're looking for? Browse other questions tagged .