On the Many-Body Components of Interaction-Induced Electric Properties: Linear Fluoroacetylene Trimer as a Case Study.

摘要: Results of many-body analysis interaction-induced linear and non-linear optical properties are discussed. In particular the size basis set superposition error in components electric is examined. order to eliminate site-site function counterpoise method has been incorporated. The fluoroacetylene trimer chosen as a model system. addition results for two types geometries (fixed relaxed one) have compared determine whether structural changes influence strongly properties.