PCMSolver: an Open-Source Library for Solvation Modeling

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...

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Veröffentlicht in:	arXiv.org 2018-05
Hauptverfasser:	Roberto Di Remigio, Steindal, Arnfinn Hykkerud, Mozgawa, Krzysztof, Weijo, Ville, Cao, Hui, Frediani, Luca
Format:	Artikel
Sprache:	eng
Schlagworte:	Libraries Organic chemistry Physics - Chemical Physics Quantum chemistry Self consistent fields Solvation
Online-Zugang:	Volltext
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