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Dear Tian, sorry for my late reply I did not notice your answer.
I solved the problem with TDM.chg, the file was generated without a blank space for the last column, I just had to add it.
I have another problem now, maybe you can help me with:
1. I generated a TDM.fch file for another monomer and I would like to calculate TDM.chg file, however, when I boot it up in Multiwfn and I select 7, 12, 5, 3, 1 it killed the process ( the calculation of the TDM.chg file did not start). I do not understand what I am doing wrong..
I would like to attach the TDM.fch file (getting the BBCode) but I can not somehow..is there a limit of the size?
Thanks a lot
Best regards,
Anna
Hi all,
I am trying to calculate TrEsp charges of a dimer and excitonic coupling energy between the monomers.
I managed to obtain TDM.chg files for both monomers and I would like now to load these files in Multiwfn to proceed further in my analysis but it always crashes.
I get this message when I try to load TDM.chg file:
forrtl: severe (59): list-directed I/O syntax error, unit 10
Could you please help me in solving this problem?
Thanks!
Best regards
Anna
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