Effective Group Potentials. 1. Method

In the first paper of this series, we will describe a method, called effective group potentials (EGP), aimed at simplifying molecular ab initio calculations for large systems involving bulky ligands as long as these ligands can be supposed to play the role of spectator groups. This method should be...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2001-01, Vol.105 (1), p.198-205
Hauptverfasser:	Poteau, Romuald, Ortega, Ivan, Alary, Fabienne, Solis, Alejandro Ramirez, Barthelat, Jean-Claude, Daudey, Jean-Pierre
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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