Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model
Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 669-681, 2003
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 24(2003), 6 vom: 30. Apr., Seite 669-81 |
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| Weitere Verfasser: | , , |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2003
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article |
| Zusammenfassung: | Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 669-681, 2003 The conductor-like solvation model, as developed in the framework of the polarizable continuum model (PCM), has been reformulated and newly implemented in order to compute energies, geometric structures, harmonic frequencies, and electronic properties in solution for any chemical system that can be studied in vacuo. Particular attention is devoted to large systems requiring suitable iterative algorithms to compute the solvation charges: the fast multipole method (FMM) has been extensively used to ensure a linear scaling of the computational times with the size of the solute. A number of test applications are presented to evaluate the performances of the method |
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| Beschreibung: | Date Completed 28.10.2003 Date Revised 11.03.2022 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |