lyp meaning in English
维普
Examples
- We used density functional theory ( b3lyp ) , which is becke ' s three parameter hybrid function using the lee , yang and parr ( lyp ) correlation function . the basis sets we used is 6 - 31g * . the excited state energies and electric dipole transition moments are calculated by time - dependent dft
分子的几何结构在杂化的密度泛函理论( dft ) b3lyp水平上优化，其中电子的交换能采用becke的三参数交换函数，而电子的相关能采用lee , yang ，和parr的相关能函数，选用的基矢是6 - 31g *