Titlebook: Methods in Computational Molecular Physics; G. H. F. Diercksen,S. Wilson Book 1983 D. Reidel Publishing Company, Dordrecht, Holland 1983 m

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書目名稱Methods in Computational Molecular Physics讀者反饋學(xué)科排名

obsession

柔聲地說

Matrix Eigenvector Methods,es. Efficiency must be judged, however, in terms of the ability to solve a variety of eigenvalue problems on computers of widely different architecture, memory size, and data transfer rates. To further confuse the situation, cost rather than system throughput, is usually of paramount concern. Additi

僵硬

The Multiconfigurational (MC) SCF Method,main emphasis will be put on the recent development of quadratically or near-quadratically convergent procedures such as the Newton-Raphson and the super-CI methods. The equations for a general second order Newton-Raphson procedure will be derived in a form suitable for large scale applications. Dif

Adornment

The Direct CI Method,described. The strategy involves the initial construction of a formula tape for the internal space with a subsequent direct CI treatment of the external space, where the internal formulas are processed parallel to the molecular integrals. The recent development of this method is reviewed including a

Chameleon

救護(hù)車

,On a Green’s Function Method for the Calculation of Ionization Spectra in the Outer and Inner Valengies and relative intensities of the lines. The vibrational structure as well as vibronic coupling phenomena can also be obtained from the Green’s function. It turns out that the structure of the ionization spectrum is very different in general in the outer and inner valence region. In the inner val

BURSA

觀察

不近人情

,Schr?dinger Spectra,ained in this way employing appropriate one-electron basis sets and corresponding many-electron configurational state functions generally furnish useful approximations to the ground and low-lying bound excited states of the atom or molecule of interest [3,4]. Closely related computational methods ar