کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5390990 1505175 2006 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Dynamic polarizability calculation with fragment molecular orbital scheme
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Dynamic polarizability calculation with fragment molecular orbital scheme
چکیده انگلیسی
We have developed a linear response module to evaluate the dynamic polarizability, by accepting the fragment molecular orbital (FMO) scheme proposed by Kitaura. The module is parallelized in an integral-driven fashion with atomic-orbital indices in a local version of abinit-mp program. The error caused by fragmentation was checked through test calculations on the water pentamer and the glycine pentamer. The error is shown to be small even under nonzero frequency, indicating the potential applicability of the FMO-based polarizability evaluation for large molecules.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 418, Issues 4–6, 6 February 2006, Pages 418-422
نویسندگان
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