pbe0 functional

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Posts: 10
Joined: 01 Dec 2013, 22:07
First name(s): John
Last name(s): Travers
Affiliation: Boston University
Country: United States

pbe0 functional

Post by jtravers70 » 19 May 2019, 20:14

Dear Developer

I tried to perform a single point calculation using the PBE0 functional. I found that "Combine HF=0.25 PBEx=0.75 PBEc=1" and "Combine HF=0.25 RPBEx=0.75 PBEc=1" produced the same results. It seems that PBEx and RPBEx is the same in DALTON 2018 and DAL2016. This does not seem right, as these two exchange functionals are different. It seems to me that PBEx is defined as RPBEx (by comparing the results to other program). Could someone suggest a way to fix this? Thanks!



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