PCMSolver: an Open-Source Library for Solvation Modeling

TL;DR

PCMSolver is an open-source, easily integrable library for continuum electrostatic solvation modeling that simplifies interfacing with quantum chemistry codes, enabling efficient solvent effect calculations.

Contribution

It introduces a minimal-interface, versatile library for solvation modeling compatible with various quantum chemistry programs, reducing development effort.

Findings

Easy integration with quantum chemistry codes

Minimal performance loss in solvation calculations

Supports multiple quantum chemistry programs

Abstract

PCMSolver is an open-source library for continuum electrostatic solvation. It can be combined with any quantum chemistry code and requires a minimal interface with the host program, greatly reducing programming effort. As input, PCMSolver needs only the molecular geometry to generate the cavity and the expectation value of the molecular electrostatic potential on the cavity surface. It then returns the solvent polarization back to the host program. The design is powerful and versatile: minimal loss of performance is expected, and a standard single point self-consistent field implementation requires no more than 2 days of work. We provide a brief theoretical overview, followed by two tutorials: one aimed at quantum chemistry program developers wanting to interface their code with PCMSolver, the other aimed at contributors to the library. We finally illustrate past and ongoing work, showing the library's features, combined with several quantum chemistry programs.