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)...
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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
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