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#1 Re: Multiwfn and wavefunction analysis » help » 2018-03-28 19:02:27

Tian

how to transform .chk file to .wfn or .wfx file

Mest

#2 Re: Multiwfn and wavefunction analysis » help » 2018-03-27 11:21:07

Dear frend ,

Think you a lot WAWA ,  you are a very helpful person , I dont understand what you say because I am not a theoretical person !! So I can't find a solution for this problem sad !! hope the best and success for you

Mest

#3 Re: Multiwfn and wavefunction analysis » help » 2018-03-27 10:39:11

Dear frend ,
thanks for reply, I can not describe how your answer let's me happy ! I did all the imput file as you proposed to me but have this problem


help.png

best regards,
Mest

#4 Multiwfn and wavefunction analysis » help » 2018-03-26 15:48:48

mest2309
Replies: 14

Dear all,

Hope we are ding fine , I am a PHD student who works with a team in Grenoble France who developes organic materials for photovoltaic applications, recently we developed four organic materials and to evaluate our work we did a theoretical study to confirm the experience !!  since I do not understand how to do the simulations, I ask theoretical friends to simulate for me the optical spectrum and orbitals moleculars ! I received a reversion from review of the journal to plot  Electron Density Difference  and not orbitals moleculars to show the charge transfer  and he told  me to do it with Multiwfn and cite it in Computational details section !! so I did a search on this software and I join this  forum and I find much  helpful peopel here   !!  can we help me to  draw the Electron Density Difference S0→S1 for me to revise my paper and will accept !!  If I find one I will  join  the input and output files and  hope that I receive an answer  that's  makes me happy .

Best regards,

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