# Efficient and accurate description of adsorption in zeolites

## TL;DR

This paper compares RPA with singles corrections and MP2 for calculating adsorption energies in zeolites, finding RPA superior in accuracy and computational efficiency for porous materials.

## Contribution

It demonstrates that RPA with singles corrections is more accurate and faster than MP2 for adsorption energy calculations in zeolites.

## Key findings

- RPA with singles corrections outperforms MP2 in accuracy.
- RPA with singles corrections is computationally more efficient.
- RPA is suitable for accurate adsorption energy calculations in porous materials.

## Abstract

Accurate theoretical methods are needed to correctly describe adsorption on solid surfaces or in porous materials. The random phase approximation with singles corrections scheme (RPA) and the second order M{\o}ller-Plesset perturbation theory (MP2) are two schemes which offer high accuracy at affordable computational cost. However, there is little knowledge about their applicability and reliability for different adsorbates and surfaces. Here we calculate adsorption energies of seven different molecules in zeolite chabazite to show that RPA with singles corrections is superior to MP2 not only in terms of accuracy but also in terms of computer time. Therefore RPA with singles is suitable scheme for obtaining highly accurate adsorption energies in porous materials and similar systems.