double-hybrid PBE0DH

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hanysek
Posts: 6
Joined: 17 Jul 2017, 11:07
First name(s): Tadeusz
Last name(s): Pluta
Affiliation: University of Silesia
Country: Poland

double-hybrid PBE0DH

Post by hanysek » 22 Mar 2019, 11:13

Dear Dalton team,
I'm trying to run double hybrid PBE0DH calculations. To familiarize myself with the subject I started with the standard PBE0 for tiofen and the reults look OK (pbe0_tiofen_short.out).
Then I put command PBE0DH and got something strange (pbe0dh_tiofen_short.out). No reference to the MP2 part in the output, higher total energy (!) and almost the same CPU as for standard Pbe0. In the third run I declared combination of PBE functionals as they appear in PBE0DH and got the same results (pbe0_mod_tiofen_short.out) as in that starnge PBE0DH calculations. Looks like no MP2 calculations are performed.
How to make Dalton run true DH calculations like PBE0 + MP2(from KS orbitals)?
Answwrs and hints would be greatly appreciated
All attached files have been stripped to the bare minmum but contents of *.dal *mol file, energy, WF specification etc is included.
Hanysek
Attachments
pbe0dh_tiofen_short.out
(3.86 KiB) Downloaded 38 times
pbe0_tiofen_short.out
(5.4 KiB) Downloaded 33 times
pbe0_mod_tiofen_short.out
(3.67 KiB) Downloaded 45 times

hjaaj
Posts: 317
Joined: 27 Jun 2013, 18:44
First name(s): Hans Jørgen
Middle name(s): Aagaard
Last name(s): Jensen
Affiliation: Universith of Southern Denmark
Country: Denmark

Re: double-hybrid PBE0DH

Post by hjaaj » 29 Mar 2019, 19:47

Dear Tadeusz,

I checked it out, and indeed, since 2015 the DH-DFT has not been working. I have fixed it, and if you update to the newest version on the master branch, your PBE0DH calculations should work :-).

-- Hans Jørgen.

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magnus
Posts: 500
Joined: 27 Jun 2013, 16:32
First name(s): Jógvan Magnus
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Affiliation: Hylleraas Centre, UiT The Arctic University of Norway
Country: Norway

Re: double-hybrid PBE0DH

Post by magnus » 29 Mar 2019, 21:28

The fix is also available as the latest commit on the release/2018 branch and will be part of an upcoming patch release of Dalton2018.

hanysek
Posts: 6
Joined: 17 Jul 2017, 11:07
First name(s): Tadeusz
Last name(s): Pluta
Affiliation: University of Silesia
Country: Poland

Re: double-hybrid PBE0DH

Post by hanysek » 02 Apr 2019, 16:31

Thanks you.
Tadeusz

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