LSDALTON2018 CAM parameters

Find answers or ask questions regarding LSDalton calculations
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atrummal
Posts: 4
Joined: 04 Nov 2019, 09:20
First name(s): Aleksander
Last name(s): Trummal
Affiliation: National Institute of Chemical Physics and Biophysics
Country: Estonia

LSDALTON2018 CAM parameters

Post by atrummal » 31 Jan 2020, 10:54

It appears that running LSDALTON2018 with non-standard CAM-B3LYP parameters results in seriously flawed electronic energy. There is nothing suspicious in the .OUT file, i.e. correct alpha/beta/mu values are printed out. However, the file associated with standard output shows alpha weight being 10 times higher than in the input file which is probably the cause of incorrect electronic energy. Using PSFUN library fixes this issue. Can it be fixed with default XCFUN library as well?
ls-modCAMB3LYP_h2o.out
(21.7 KiB) Downloaded 64 times
ls-modCAMB3LYP_h2o.log
(4.13 KiB) Downloaded 55 times

simensr
Posts: 185
Joined: 28 Aug 2013, 09:54
First name(s): Simen
Middle name(s): Sommerfelt
Last name(s): Reine
Affiliation: University of Oslo
Country: Norway

Re: LSDALTON2018 CAM parameters

Post by simensr » 05 Feb 2020, 09:31

Many thanks for pointing this out Alexander!

We will make a fix for the upcoming release early spring.

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