pbe0 functional

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jtravers70
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Joined: 01 Dec 2013, 22:07
First name(s): John
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Affiliation: Boston University
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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!

Best,

John

hjaaj
Posts: 313
Joined: 27 Jun 2013, 18:44
First name(s): Hans Jørgen
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Affiliation: Universith of Southern Denmark
Country: Denmark

Re: pbe0 functional

Post by hjaaj » 25 Jun 2019, 21:30

You are right, the RPBEx is wrong (in fact it is PBEx). It has been so since it was introduced in 2005 but it has not been discovered before now. (Code shows it is a cut and paste error.) I do not know how to fix this old C code, maybe someone else does.

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