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On the simple energy relation between the RHF,UHF and closed-shell SCF methods |
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| Authors: | Hiroshi Kato Koichi Yamashita Kimihiko Hirao |
| Institution: | (1) College of General Education, Nagoya University, Nagoya, Japan;(2) Department of Hydrocarbon Chemistry, Faculty of Engineering, Kyoto, Japan;(3) Department of Chemistry, Shiga University of Medical Science, Otsu, Japan;(4) Present address: College of General Education, Nagoya University, Nagoya, Japan |
| Abstract: | The simple energy relation between the RHF and UHF methods are obtained by expanding these orbital sets by the closed-shell orbital with the same geometry of the open-shell systems. The results are also applied to higher spin states. |
| Keywords: | Energy relation RHF UHF closed shell SCF |
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