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Vladimir Fishman1, Emmanouil Semidalas1, Jan M L Martin1,2
1Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, 7610001 Reḥovot, Israel.
本研究引入了一种新方法,用于基础设置外推,通过确保基础设置叠加错误 (BSSE) 在完整的基础设置极限时消失. 这种方法为准确的量子化学计算提供了传统方法的可行替代方案.
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