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1·The coupled perturbed Hartree-Fock method is used to calculate.

采用耦合微扰方法进行了计算。

2·The first hyperpolarizability is studied at HF/6-31G level by coupled perturbed Hartree-Fock (CPHF) method.

采用耦合微扰（CPHF）方法在 HF/6-31G 水平上对巴比妥酸衍生物的第一超极化率进行了计算。

3·The first hyperpolarizability and molecular frontier orbit properties of barbituric acid derivatives are studied at HF/6-31G level by coupled perturbed Hartree-Fock(CPHF) method.

采用耦合微扰（CPHF）方法在HF/6-31G水平上对巴比妥酸衍生物的第一超极化率和分子前线轨道性质进行了计算。

4·Two emulation methods, intercellular Hartree approximation and semiclassical simulation, are introduced in details, the advantages and disadvantages of them are analyzed respectively.

给出了两种仿真方法的具体实现过程：细胞间哈特里逼近方法和半经典仿真方法，并分析了各自的优缺点。