Three types of methods for quantum chemical calculations have been proposed according to the correlation effects.
根据相关效应，建议将分子的量子力学计算方法分为三类。
Study on the quantum chemical calculations is performed by means of MNDO method on VAX8350 computer for rubescensine A and its acetylate derivative.
本文用MNDO方法在VAX8350计算机上对冬凌草甲素及其乙酰衍生物进行了量子化学计算研究。
Quantum chemical calculations of gossypol and thymine reveal that the net electronic charge distributions along the boldfaced line of their structural formula (Fig. 2) are just opposite in sign.
量子化学计算棉酚与胸腺嘧啶分子中的净电荷分布，发现沿两者结构式粗线上各原子的电荷恰好符号相反（图2）。
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