Progress Towards Accurate Molecular Modeling of Metal Complexes Using Polarizable Force Fields

Progress Towards Accurate Molecular Modeling of Metal Complexes Using Polarizable Force Fields

We present refinements of the SIBFA (Sum of Interaction Between Fragments ab initio) and GEM (Gaussian electrostatic Model) polarizable molecular mechanics procedure to represent the intermolecular interaction energies of metal cations. Improved forces fields for closed-shell, open-shell and heavy m...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Hauptverfasser: Chaudret, R, Ulmer, S, van Severen, M-C, Gresh, N, Parisel, O, Cisneros, G A, Darden, T A, Piquemal, J-P
Format: Tagungsbericht
Sprache:eng
Schlagworte:
Chemical Sciences
or physical chemistry
Theoretical and
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:We present refinements of the SIBFA (Sum of Interaction Between Fragments ab initio) and GEM (Gaussian electrostatic Model) polarizable molecular mechanics procedure to represent the intermolecular interaction energies of metal cations. Improved forces fields for closed-shell, open-shell and heavy metals are discussed. Some perspectives towards a multiscale SIBFA-GEM approach using density fitting techniques are presented.
ISSN:0094-243X
1551-7616
DOI:10.1063/1.3108373