Pinnacle: An approach toward object oriented quantum chemistry
Pinnacle: An approach toward object oriented quantum chemistry
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Pinnacle：面向对象的量子化学方法
DOI：
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发表时间：
1995
期刊：
影响因子：
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通讯作者：
J. Pople
中科院分区：
文献类型：
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作者：
T. Windus;J. Pople
本文提出了一种面向对象的方法来计算量子化学量，特别是Moller-Plesset二阶和三阶能量。分块和索引对称性被用来利用数据结构的稀疏性。文中提供了两个主要的类，Arrains和BlockArray，并提供了一个示例代码段。虽然这个代码是专门用来计算量子化学量的，但这个代码已经足够通用，可以在其他计算环境中使用。©1995 John Wiley&Sons，Inc.
This article presents an object orientated approach to the calculation of quantum chemical quantities, specifically Moller-Plesset second- and third-order energies. Blocking and index symmetry is used to take advantage of the sparsity of the data structures. The two main classes, Arrays and BlockArrays, are presented along with a sample code segment. While this code has been specifically used to calculate quantum chemical quantities, the code has been made general enough to be of use in other computational settings. © 1995 John Wiley & Sons, Inc.