不論是奈米科技或是生醫科技，計算化學為其研究與預測的一個重要快速捷徑，故開發計算化學也成為一項熱門的研究。本文著重於完整的原子-分子系統的架構建立，大致歸類為三大方案，量子化學、動力學與蒙地卡羅；利用原子核與電子的相互運動關係又可再做細部的分類，整個架構包含了量子化學、量子分子動力學、分子動力學、量子蒙地卡羅與蒙地卡羅，如此一來，原子-分子系統架構圖將可以充分表達出各種計算領域間的相互關聯。
最後我們介紹從頭起算法之Hartree-Fock計算並介紹現今幾個著名的量化軟體。

No matter nano-technology or bio-technology, computational chemistry provides a shortcut for investigation and prediction. Therefore, the development of the computational chemistry becomes a hot investigation. This paper focuses on the framework of the system which is set up by atoms and molecules. Generally, it could be divided into three parts, that is quantum chemistry, dynamics and Monte Carlo. Furthermore, it could be classified more detailed by the relative motions between nuclei and electrons. It includes quantum chemistry, quantum molecular dynamics, molecular dynamics, quantum Monte Carlo and Monte Carlo. Thus, the framework of the system described above would use to express the relation among the various computational methodologies in detail. Finally, we introduce ab initio calculation method and some famous software of quantum chemistry.

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