摘要
For the recent twenty years, the ab initio method, being in the leading position in thecomputational quantum chemistry, has made great and convincing success in theprediction of molecular geometries and properties of one-electronic behavior. On theother hand,the energy accuracy it gives is not generally adequate because the molecularorbital theory excessively emphasizes the independence of the motion of the electrons
基金
National Natural Science Foundation of China
Science Foundation of Tsinghua University.
