Geometry optimization made simple with translation and rotation coordinates
نویسندگان
چکیده
منابع مشابه
Geometry optimization made simple with translation and rotation coordinates.
The effective description of molecular geometry is important for theoretical studies of intermolecular interactions. Here we introduce a new translation-rotation-internal coordinate (TRIC) system which explicitly includes the collective translations and rotations of molecules, or parts of molecules such as monomers or ligands, as degrees of freedom. The translations are described as the centroi...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2016
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4952956