Allen and co-worker did ab initio calculation to test the adequacy of scf mo calculations for predicting molecular equilibrium geometries . 爱伦及其同事应用从头计算法来考查SCFMO计算对于预示分子平衡几何形的适宜性。
An ab initio potential energy surface of he - li2 complex 2体系势能面的从头计算研究
Ab initio study on conformation of salicylidene - glycine schiff base 碱的从头算构象研究
Ab initio calculations of the benzene and the benzene derivate 苯及其衍生物的从头计算研究