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Showing 1 to 2 of 2 for “"DFT Embedding"”.
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Extension and applications of the GVVPT2 method to the study of transition metals
… includes the results of efforts on improving DFT-in-DFT embedding theory. New equations were determined which involved an additional constraint of orthogonality of the orbitals of one subsystem to those of the complementary subsystem as warranted by formal arguments based on the formulation of …