Analytic gradients for excited states in the coupled-cluster model CC2 employing the resolution-of-the-identity approximation
作者： Andreas Köhn , Christof Hättig
DOI: 10.1063/1.1597635
关键词:
摘要: … ,2 gradient methods for ground states have become standard tools in modern quantum chemistry. For … of analytic gradients of RI–CC2 excited state energies Secs. II and III. In Sec. …
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