PCMSolver: an Open-Source Library for Solvation Modeling
Fil(er) med begrenset tilgang er under embargo til 2019-11-26
ForfatterDi Remigio, Roberto; Steindal, Arnfinn Hykkerud; Mozgawa, Krzysztof; Weijo, Ville; Cao, Hui; Frediani, Luca
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.
This is the peer reviewed version of the following article: Di Remigio, R., Steindal, A.H., Mozgawa, K., Weijo, V., Cao, H. & Frediani, L. (2018). PCMSolver: an Open-Source Library for Solvation Modeling. International Journal of Quantum Chemistry, 119(1), which has been published in final form at https://doi.org/10.1002/qua.25685. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions.