MVPACK：用于计算高核混合价团簇能级和磁性的程序包。
MVPACK: a package to calculate energy levels and magnetic properties of high nuclearity mixed valence clusters.
机构信息
Instituto de Ciencia Molecular, Universidad de Valencia, Polígono de la Coma, s/n 46980 Paterna, Spain.
出版信息
J Comput Chem. 2010 Apr 30;31(6):1321-32. doi: 10.1002/jcc.21400.
PMID:20044799
Abstract
We present a FORTRAN code based on a new powerful and efficient computational approach to solve the double exchange problem for high-nuclearity MV clusters containing arbitrary number of localized spins and itinerant electrons. We also report some examples in order to show the possibilities of the program.
摘要
我们提出了一个基于新的强大和高效计算方法的 FORTRAN 代码，用于解决含有任意数量局域自旋和巡游电子的高核 MV 团簇的双交换问题。我们还报告了一些示例，以展示该程序的可能性。
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