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Books > Science & Mathematics > Chemistry > Physical chemistry > Quantum & theoretical chemistry
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Computational Aspects for Large Chemical Systems (Paperback, Softcover reprint of the original 1st ed. 1980)
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Computational Aspects for Large Chemical Systems (Paperback, Softcover reprint of the original 1st ed. 1980)
Series: Lecture Notes in Chemistry, 19
Expected to ship within 10 - 15 working days
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1. 1 STATEMENT OF THE PROBLEM Quantum chemistry judged not from the
ever present possibility of unex pected developments but on the
basis of the achievements in the last fifty years, is predominantly
limited to attempts to solve for the energy and expectation values
of wave functions representing, in the limit, an exact solution to
the Schroedinger equation. Because of well-known dif ficulties in
system with more than about 50 electrons, the adopted ap
proximations are generally rather crude. As examples of quantum
chemical approximations we mention the total or partial neglects of
electron correlation, the neglect of relativistic effects, the use
of subminimal basis sets, the still present neglect of inner-core
electrons in semi-empirical methods, the acceptance of the
Born-Oppenheimer approximations, and so on. In general, the larger
the system, in terms of the number of electrons, the cruder the
approxima tion. In a way, the present status of quantum chemistry
might appear as nearly paradoxical. Indeed, for small systems,
where very accurate ex periments are often available, and
therefore, there is not a great need to obtain (from quantum
chemistry) predictions of new data but rather, a theoretical
interpretation of the existing data, we find increasi gly powerful
and reliable quantum chemical methods and techniques."
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