该分子材料具有较强的非线性光学性质，其分子的电子结构和电偶极矩是在密度泛函理论水平上利用从头计算方法得到的。
This kind of molecular material has strong nonlinear optical properties, and its electronic structures and dipole moments are calculated by use of density functional theory on ab initio level.
从而在基函数中避免了电子云分布的歪曲，使得出的体系的电偶极矩更为精确。
So it avoids the distortion of electric cloud distribution in basis sets and can obtain a more precise computational result of the electric dipole moment of a given system.
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