Improving the efficiency and convergence of geometry optimization with the polarizable continuum model : new energy gradients and molecular surface tessellation
Copyright 2004 Wiley Periodicals, Inc. J Comput Chem 25: 1449-1462, 2004
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 25(2004), 12 vom: 05. Sept., Seite 1449-62 |
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| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2004
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article |
| Zusammenfassung: | Copyright 2004 Wiley Periodicals, Inc. J Comput Chem 25: 1449-1462, 2004 New equations are derived and implemented for efficient and accurate computation of solvation energy derivatives for the conductor-like polarizable continuum model (C-PCM) and the isotropic integral equation formalism polarizable continuum model (IEF-PCM). Two new molecular surface tessellation procedures GEPOL-RT and GEPOL-AS that generate near continuous potential energy surfaces are proposed for PCM geometry optimization. The combined use of these new techniques leads to efficient and convergent geometry optimizations with the PCMs |
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| Beschreibung: | Date Completed 29.04.2005 Date Revised 29.06.2004 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |