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2:32 AM
thaw
 
 
14 hours later…
4:43 PM
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Q: Choosing the right basis set for describing vdW-interactions with DFT-D3

C_Swann22I want to do some DFT calculations for structures of protonated alkaloid dimers. I know that a method of choice when vdW interactions are involved is the use of dispersion corrections. But now I am asking myself if there is a rule of thumb for choosing the right basis set for describing long-rang...

 

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