Titlebook: Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy; Stephen R. Langhoff Book 1995 Springer Science+Business Media

啞巴

defibrillator

Calculation of Accurate Bond Energies, Electron Affinities, and Ionization Energies,her methods for calculation of thermochemical data based on . molecular orbital theory are made. Finally, some of the applications of G2 (and G1) theory which have been reported in the literature are reviewed.

可行

急急忙忙

Achieving Chemical Accuracy with Coupled-Cluster Theory,tries, vibrational frequencies, heats of formation, binding energies, and vertical electronic excitation energies. For example, based on statistical analyses of a large number of calculations, it is shown that the CCSD(T)/. level of theory gives .XH,.XY (double bonds), and .XY (triple bonds) with an

HERE

Magnetic Hyperfine Coupling Constants in Free Radicals,imentally observed in free radicals. Requirements for design of Gaussian basis sets suitable for computation of contact spin densities are described. Focus is primarily on the leading terms in the wave function that provide direct and spin polarization contributions. Effects of nondynamical electron

尊重

stress-test

Accurate Theoretical Studies of Small Elemental Clusters,the main group elements boron, aluminum, carbon, silicon, phosphorus, and sulfur. Only smaller cluster systems are included since calculations with chemical accuracy are available only for these systems. Particular emphasis is placed on the applications of Gaussian-1 and Gaussian-2 theories. Compari

異常

Pillory

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