The coupled perturbed Hartree-Fockmethod 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.