采用耦合微扰方法进行了计算。
The coupled perturbed Hartree-Fock method is used to calculate.
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。
The first hyperpolarizability is studied at HF/6-31G level by coupled perturbed Hartree-Fock (CPHF) method.
此外，还讨论了基组效应对含时耦合微扰计算的影响。
Moreover, influence of basis set effect upon TDHF calculation is also discussed.
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