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Geometrical Derivatives of Energy Surfaces and Molecular Properties (Paperback, Softcover reprint of the original 1st ed. 1986)
Loot Price: R4,254
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Geometrical Derivatives of Energy Surfaces and Molecular Properties (Paperback, Softcover reprint of the original 1st ed. 1986)
Series: NATO Science Series C, 166
Expected to ship within 18 - 22 working days
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The development and computational implementation of analytical
expres sions for the low-order derivatives of electronic energy
surfaces and other molecular properties has undergone rapid growth
in recent years. It is now fairly routine for chemists to make use
of energy gradient information in locating and identifying stable
geometries and transition states. The use of second analytical
derivative (Hessian or curvature) expressions is not yet routine,
and third and higher energy derivatives as well as property (e.g.,
dipole moment, polarizability) derivatives are just beginning to be
applied to chemical problems. This NATO Advanced Research Workshop
focused on analyzing the re lative merits of various strategies for
deriving the requisite analyti cal expressions, for computing
necessary integral derivatives and wave function parameter
derivatives, and for efficiently coding these expres sions on
conventional scalar machines and vector-oriented computers. The
participant list contained many scientists who have been instrumen
tal in bringing this field to fruition as well as eminent
scientists who have broad knowledge and experience in quantum
chemistry in general."
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