摘要
Since 1977 ab initio MO calculation has been undertaken in Peking University. Some works have been finished and published, for example, on the study of electronic structure of AIH4- anion (Scientia sinica, 24 （1981）, 956. We have also undertaken the optimization of basis sets. In this communication we are proposing improved STO-3G （new） and STO-4G （new） minimal basis sets, which exhibit considerable improvement over the STO-KG basis sets adopted usually. Using STO 3G （new）, we have obtained the total energies
