# Development of a COSMO-SAC Parametrization with Advanced QM Method TZVPD-FINE

## TL;DR

A new COSMO-SAC parametrization using advanced quantum mechanics improves predictions of compound interactions for material design.

## Contribution

A new COSMO-SAC parametrization using BP-TZVPD-FINE quantum method improves accuracy for complex systems.

## Key findings

- The new model shows improved accuracy for systems involving amines, ethers, and dipolar aprotic solvents.
- Evaluated using 6977 experimental data points, it outperforms previous parametrizations.
- The model is implemented in JCOSMO with TURBOMOLE input support for easier use.

## Abstract

Accurate prediction of interactions between compounds
is essential
for designing advanced materials and industrial processes. COSMO-based
models have become prominent tools for estimating phase equilibria
in complex systems. In this work, a new COSMO-SAC parametrization
is proposed using a more robust quantum mechanical approach: the Becke
and Perdew functional with triple-zeta valence polarization with diffuse
functions combined with a fine grid marching tetrahedron cavity (BP-TZVPD-FINE).
This level of theory enables a refined description of molecular and
ionic charge densities. Implemented in JCOSMO software, this parametrization
supports input files from TURBOMOLE, improving accessibility for nonexpert
users. The model’s performance was evaluated using 6977 experimental
data points of infinite-dilution activity coefficients and vapor–liquid
and liquid–liquid equilibrium data. Compared with previous
parametrization, the new model demonstrated improved accuracy, particularly
for systems involving amines, ethers, and dipolar aprotic solvents.