کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
10330391 685849 2005 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Using automatic differentiation to compute derivatives for a quantum-chemical computer program
موضوعات مرتبط
مهندسی و علوم پایه مهندسی کامپیوتر نظریه محاسباتی و ریاضیات
پیش نمایش صفحه اول مقاله
Using automatic differentiation to compute derivatives for a quantum-chemical computer program
چکیده انگلیسی
The ADIFOR 2.0 tool for Automatic Differentiation of Fortran programs has been used to generate analytic gradient code for all semiempirical SCF methods available in the MNDO97 program. The correctness and accuracy of the new code have been verified. Its performance has been compared with that of hand-coded analytic derivative routines and with numerical differentiation. From a quantum-chemical point of view, the major advance of this work is the development of previously unavailable analytic gradient code for the recently proposed OM1 and OM2 methods.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Future Generation Computer Systems - Volume 21, Issue 8, October 2005, Pages 1324-1332
نویسندگان
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