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A Monte Carlo configuration generation computer program for the calculation of electronic states of atoms, molecules, and quantum dots

机译：用于计算原子，分子和量子点的电子状态的蒙特卡罗配置生成计算机程序

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摘要

The program mcci (Monte Carlo configuration interaction) is a simple to use and efficient means for performing configuration interaction (CI) calculations. As with all forms of CI, the basic problem is how to select new configurations for the expansion of the wavefunction and this is the issue addressed by mcci. The mcci program selects configurations through a Monte Carlo generation procedure and then iteratively refines the wavefunction. As a consequence, a compact CI vector results as opposed to traditional approaches such as excitation truncation. The program has been applied to the study of the ground state correlation energy of small molecules, to molecular dissociation problems, and to the calculation of the excited state spectra of atoms. The code performs well on single workstations or PCs and its use on parallel computers is discussed.
机译：程序MCCI（Monte Carlo配置交互）是用于执行配置交互（CI）计算的简单使用和有效的方法。 与所有形式的CI一样，基本问题是如何选择用于扩展波段的新配置，这是MCCI寻址的问题。 MCCI程序通过Monte Carlo生成过程选择配置，然后迭代地改进挥发性。 因此，紧凑的CI载体结果与传统方法相反，例如激发截断。 该程序已被应用于研究小分子的地位相关能量的研究，分子解离问题，并对原子激发态光谱的计算。 代码在单个工作站或PC上执行良好，并讨论了对并行计算机的使用。

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