Xiamen Atomistic Computing Suite
XEDA PROGRAM

Introduction

Xiamen Energy Decomposition Analysis (XEDA) is a general use and multipurpose energy decomposition analysis (EDA) program. It implements the LMO-EDA and GKS-EDA methods and their extensions. XEDA provides an analysis platform for quantum chemistry calculation to understand molecular interactions and strong chemical bonds in various environments. XEDA is highly efficient with a similar computational scaling of single point energy calculations, and thus can be applied to very large molecular systems.


Selected Features


1. XEDA calculations can be performed with various kinds of orbitals, including restricted closed shell, restricted and unrestricted open shell orbitals.

2. In GKS-EDA, various DFT functionals, such as LDA, GGA, meta-GGA, hybrid, double hybrid, range-separated, and dispersion correction, can be employed.

3. LMO-EDA in XEDA is designed to perform with HF orbitals only. In LMO-EDA, various post-HF methods, for example, second order Møller–Plesset perturbation theory or coupled cluster methods, can be used.

4. For GKS-EDA(sol) and EDA-PCM, various implicit solvation models, including C-PCM, IEF-PCM, HET-CPCM, and SMD, can be employed.