I'm trying to calculate the electronic energy transfer of the excited state using gaussian.
This is the command line
#p td=(singlets,nstates=6,root=1) rb3lyp/6-311g density=current eet(fragment=2)
the run keeps crash with syntax error in eet(fragment=2)
How can I solve this?
Thank you
Dear Manal, di you specify the two fragments with your coordinates? The route section looks fine.
Adam
I tried and was unable to reproduce syntax error. Although, when using density=current, I get FileIO operation on non-existent file error. Because I do not read any previous check. Since you do not show guess=read, I assume you also do not provide previous run. If you delete density=current (which is default anyways), it finishes successfully. Let me know if this helps
Hi Manal, I think these references can be fundamental to helping you calculate the electronic energy transfer of the excited state using Gaussian.
1. Article Localisation and density of states in amorphous carbon-based alloys
2. https://www.youtube.com/watch?v=vw5enfOBrv0
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