Molecular Electronic–Structure Theory
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Описание:
Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum–mechanical methods. This is the first comprehensive, up–to–date and technical work to cover all the important aspects of modern molecular electronic–structure theory. Topics covered in the book include: ? Second quantization with spin adaptation ? Gaussian basis sets and molecular–integral evaluation ? Hartree–Fock theory ? Configuration–interaction and multi–configurational self–consistent theory ? Coupled–cluster theory for ground and excited states ? Perturbation theory for single– and multi–configurational states ? Linear–scaling techniques and the fast multipolemethod ? Explicity correlated wave functions ...Похожие книги
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