Hi, if I separate my complex into five fragments as the following
Fragment 1 transition metal
Fragment 2 ligand 1
Fragment 3 ligand 2
Fragment 4 ligand 3
Fragment 5 ligand 4
How can I read OmFrag.txt? I mean how can I generate the density matrix in this state
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Hi, if I separate my complex into five fragments as the following
Fragment 1 transition metal
Fragment 2 ligand 1
Fragment 3 ligand 2
Fragment 4 ligand 3
Fragment 5 ligand 4
How can I read OmFrag.txt? I mean how can I generate the density matrix in this state
Hi, can you be a bit more specific? What step is causing the problem: generating the input file for TheoDORE or interpreting the output?
I need to interpreting the output