Multiwfn forum

annam

Member

Registered: 2023-01-10

Posts: 2

Problems in loading TDM.chg file

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Problems in loading TDM.chg file

Dear Anna,

Please upload TDM.chg, I will check

Best,

Tian

annam

Member

Registered: 2023-01-10

Posts: 2

Re: Problems in loading TDM.chg file

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Problems in loading TDM.chg file

Dear Anna,

Please compress the .fch file before uploading. If it is still too large to be successfully uploaded, please provide downloading link of file hosting service, or send it to me via E-mail.

Also please show me how exactly the .fch was generated.

Best,

Tian