STOBe V3.0 ——用密度泛函理論求解分子和原子團簇的電子態、光譜以及特性, 基於PC計算機的軟件，用密度泛函理論求解分子和原子團簇的電子態、光譜以及特性。 程序使用的數值方法基於LCAO近似的Kohn-Sham密度泛函理論自恰求解。 功能: 1. 計算NEXAFS和XES光譜； 2. 使用分子對稱性； 3. 計算分子特性； 4. 到不同計算機平台的可移植性； 5. 輸出文件可以用MOLDEN顯示。 ---------------------------------------------- 開發商: ------------------------------------------------------------------------------ PROGRAM DESCRIPTIONThe software package StoBe (Stockholm-Berlin) is a numerical program package to evaluate and analyze the electronic structure as well as spectroscopic and other properties of molecules and atom clusters. The approach is based on self-consistent solutions of the Kohn-Sham Density Functional Theory equations using a Linear Combinations of Gaussian Type Orbitals (LCAO) approach. The theory and numerical details of this implementation can be found in references of the StoBe manual. The initial version of StoBe was based on the deMon program code, originally written under the direction of D. R. Salahub at the University of Montreal. StoBe has been re-developed in major parts where the present version offers as advanced features in particular
Due to these features, the StoBe package can be used as a valuable theoretical tool to analyze and interpret experimental Xray spectra that are obtained at many synchrotron facilities worldwide. This is particularly true for the Microsoft(C) Windows and Linux versions of StoBe which can be easily made available and used on Personal Computers near experimental sites. |
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