Hybrid RHF/MP2 Geometry Optimizations with the Effective Fragment Molecular Orbital Method
Posted on 2014-02-18 - 02:50
denotes the frozen domain (green); denotes the polarizable domain (blue); denotes the active domain (red); denotes fragment , for which the MP2 energy and gradients are evaluated (yellow).
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Christensen, Anders S.; Steinmann, Casper; Fedorov, Dmitri G.; Jensen, Jan H. (2015). Hybrid RHF/MP2 Geometry Optimizations with the Effective Fragment Molecular Orbital Method. PLOS ONE. Collection. https://doi.org/10.1371/journal.pone.0088800
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