Complete spin contamination-free MP2 method

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• 作者：Manami Nishida ; ^{n-3373@stu.kanazawa-u.ac.jp} ; Fang-Han Lim ; Yuta Hori ; Tomonori Ida ; Motohiro Mizuno
• 刊名：Chemical Physics Letters
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：669
• 期：Complete
• 页码：224-229
• 全文大小：561 K
• 卷排序：669

文摘

New methods to improve the UMP2, designated the UGA-UMP2 and UGA-SUMP2, are proposed. Spin adaptation of the double excitation space for UMP2 is achieved based on the UGA. Spin contamination present in UMP2 calculations is completely eliminated. Several numerical results for the Ea show the good performance of the new methods.