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Название: AB INITIO CALCULATION OF THE STRUCTURES AND PROPERTIES OF MOLECULES
Автор: Clifford E. Dykstra
Аннотация:
Finding structures and properties of molecules directly by computation may well the fastest way to get answers to crucial chemical questions, given the awesome speed and capacity of modern computers. However, there are many levels of theory may be employed in a calculation, and naturally accuracy of the results is subject the level of theory.