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Yukio Yamaguchi John D. Goddard Yoshihiro Osamura Henry Schaefer
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دانلود کتاب A New Dimension to Quantum Chemistry: Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory
by Yukio Yamaguchi, John D. Goddard, Yoshihiro Osamura, Henry Schaefer|
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عنوان فارسی: یک بعد جدید به شیمی کوانتومی: روش مشتق تحلیلی در نظریه ساختار آب از همان ابتدا مولکولی الکترونیک |
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جزییات کتاب
In modern theoretical chemistry, the importance of the analytic evaluation of energy derivatives from reliable wave functions can hardly be overestimated. This monograph presents the formulation and implementation of analytical energy derivative methods in ab initio quantum chemistry. It includes a systematic presentation of the necessary algebraic formulae for all of the derivations. The coverage is limited to derivative methods for wave functions based on the variational principle, namely restricted Hartree-Fock (RHF), configuration interaction (CI) and multi-configuration self-consistent-field (MCSCF) wave functions. The monograph is intended to facilitate the work of quantum chemists, and will serve as a useful resource for graduate-level students of the field.
کتاب های مرتبط
A New Dimension to Quantum Chemistry: Analytic Derivative Methods in A...
Yukio Yamaguchi, John D. Goddard, Yoshihiro Osamura, Henry Schaefer III, 1994 
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