Titlebook: Handbook of Computational Chemistry; Jerzy Leszczynski,Anna Kaczmarek-Kedziera,Manoj K. Reference work 2017Latest edition Springer Interna

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Molecular Mechanics: Principles, History, and Current Statushysical nature” of the properties and events is examined. Quantum chemistry contributions to MM description of complex molecular systems and MM contribution to quantum mechanics computations of such systems are considered.

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Introduction to Response TheoryStatic response functions and their identification and numerical calculation as energy derivatives are discussed separately. Practical issues related to the lack of gauge and origin invariance in approximate calculations are discussed without going into too much theoretical detail regarding the sour

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Intermolecular Interactionss comparable to the best electronic structure methods. We also discuss the numerical aspects of these theories and recent applications which demonstrate the range of problems that can now be approached with these accurate ab initio methods.

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Weak Intermolecular Interactions: A Supermolecular Approacher of experience-based perspectives are provided in relation to the scaling and accuracy of the “more popular” methods used when investigating non-covalent interactions..A present trend in quantum chemistry is on cheap and reliable methods that effectively solve present-day problems in biological an

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Chemical Reactions: Thermochemical Calculationsa systematic side-by-side comparison of coupled-cluster and density-functional methods, including the use of isodesmic reactions. The third example describes the use of high-level coupled-cluster calculations to predict the standard enthalpy of formation of S(OH)..

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Calculation of Excited States: Molecular Photophysics and Photochemistry on Displayates, both because of the complexity of the problem itself and for the methodological requirements. A short review of the spectroscopic and photochemical panorama will be provided first in order to explain which are the main parameters and processes to be determined, followed by a compact descriptio

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