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:International journal of quantum chemistry Jg. 119; H. 1
Hauptverfasser: Di Remigio, Roberto, Steindal, Arnfinn Hykkerud, Mozgawa, Krzysztof, Weijo, Ville, Cao, Hui, Frediani, Luca
Format: Journal Article
Sprache:Englisch
Veröffentlicht: Hoboken Wiley Subscription Services, Inc 05.01.2019
Schlagworte:
Chemistry
continuum solvation
Libraries
modular programming
open‐source
Organic chemistry
Physical chemistry
Quantum chemistry
Quantum physics
Solvation
ISSN:0020-7608, 1097-461X
Online-Zugang:Volltext
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Beschreibung
Zusammenfassung: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. 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. Communication and data movement between the two is limited to the molecular electrostatic potential and apparent surface charge. This affords a significantly streamlined interface, with minimal loss of performance. A standard single point self‐consistent field implementation requires no more than 2 days of work.
Bibliographie:Funding information
Roberto Di Remigio, Department of Chemistry, Virginia Tech, Blacksburg, VA, 24061
Present address
Council of Norway, Grant/Award Numbers: 262695 (Centres of Excellence scheme), 261873 (Mobility Grant scheme); Norwegian Supercomputer Program, Grant/Award Number: NN4654K
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ISSN:0020-7608
1097-461X
DOI:10.1002/qua.25685