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Название: Hyperchem Computation Chemistry. Part 1. Practical Guide. Part 2. Theory and Methods
Авторы: Howard A., McIver J., Collins J.
HyperChem Computational Chemistry contains two parts. Part 1, the Practical Guide, contains an overview and introduction to the types of calculations that you can perform with HyperChem™. Part 2, Theory and Methods, provides detailed information on the specific implementation of calculations in HyperChem.
This Practical Guide first explores the discipline of computational chemistry and the nature of HyperChem calculations. Next, it examines the concept of a potential energy surface and three calculations of the potential energy surface: single point, geometry optimization, and molecular dynamics. These calculations provide the energies and energy derivatives you need to construct and examine potential energy surfaces. Finally, the Practical Guide illustrates strategies for specific calculations.
Theory and Methods includes the equations, analytical descriptions, and data you need to understand the calculations. It deals with the science behind HyperChem calculations. Information on parameters and settings lets you modify and customize calculations.