Complete spin contamination-free MP2 method
Chemical Physics Letters(2017)
摘要
•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.
更多查看译文
关键词
spin,contamination-free
AI 理解论文
溯源树
样例
生成溯源树,研究论文发展脉络
Chat Paper
正在生成论文摘要