Whille doing the DFT calculations of MWNT I am getting the following error
Small interatomic distances encountered:
13 9 1.74D-01
Atoms too close.
Error termination via Lnk1e in /opt/gridware/applications/gaussian/g09/l202.exe
Please help me solve the problem. Thanks
You can generate SWNT, MWNT, one or more graphene sheets simply using VMD. Open VMD and go to Extensions-Modeling-Nanotube Builder. Create a nanotube or graphene sheet at a time with index and length you want.
if you want to know more: http://www.ks.uiuc.edu/Research/vmd/plugins/nanotube/
As for the question above I also believe that to eliminate the problem you can try to optimize the structure at MM level using for example Dreiding or UFF force fields and then re-optimize your output at DFT level.
Dear Mohd,
This message indicates that some of the unbound atoms are in very close proximety. Therefore, you should reoptimize your molecule with MM2 and AM1 then the output you get from the latter you use as an input for your DFT calculations.
Hoping this will be helpful.
Rafik
Shahbaaz, How did u generate the structure of MWCNT? Is there any web for it?
Hello Everyone..If u can explain in brief about this then it will be helpful for us.
i think it is possible to import the structure form Gauss view.
You can generate SWNT, MWNT, one or more graphene sheets simply using VMD. Open VMD and go to Extensions-Modeling-Nanotube Builder. Create a nanotube or graphene sheet at a time with index and length you want.
if you want to know more: http://www.ks.uiuc.edu/Research/vmd/plugins/nanotube/
As for the question above I also believe that to eliminate the problem you can try to optimize the structure at MM level using for example Dreiding or UFF force fields and then re-optimize your output at DFT level.
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