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pbe0 functional

Posted: 19 May 2019, 20:14
by jtravers70
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

Re: pbe0 functional

Posted: 25 Jun 2019, 21:30
by hjaaj
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.

Re: pbe0 functional

Posted: 24 Jul 2019, 13:22
by bast
I am finally working on fixing this. I will report as soon as I am done.

Re: pbe0 functional

Posted: 24 Jul 2019, 13:24
by bast

Re: pbe0 functional

Posted: 16 Jun 2020, 07:47
by hjaaj
RPBEX has now been fixed on the release/2020 branch on gitlab.

Re: pbe0 functional

Posted: 28 Jul 2020, 00:50
by jtravers70
thanks!