Brueckner doubles coupled cluster method with the polarizable continuum model of solvation
نویسندگان
چکیده
منابع مشابه
Brueckner doubles coupled cluster method with the polarizable continuum model of solvation.
We present the theory and implementation for computing the (free) energy and its analytical gradients with the Brueckner doubles (BD) coupled cluster method in solution, in combination with the polarizable continuum model of solvation (PCM). The complete model, called PTED, and an efficient approximation, called PTE, are introduced and tested with numerical examples. Implementation details are ...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2011
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.3604560