Asympotic correction .DFTAC does not work for open shell species

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leonid
Posts: 4
Joined: 04 Jul 2014, 06:29
First name(s): Leonid
Last name(s): Shirkov
Affiliation: AMU
Country: Poland

Asympotic correction .DFTAC does not work for open shell species

Post by leonid » 14 Mar 2018, 12:05

Dear Dalton Community,

I was testing the .DFTAC correction and it works well for closed shell species,
e.g. it improves the accuracy of such properties as static polarizability.

However, Dalton ignores it in the case of open shell atoms (molecules), the outputs with
and without .DFTAC are identical in this case. Moreover, the value of Beta IP is printed
the same as Alpha IP in the output though they were different in the input.
The same inputs (with correct IP) for closed shell Ar gave different results.

I am attaching the test inputs for Li atom.

Is it something that has to be corrected in the future Dalton releases?

Best regards,
Leonid
Attachments
Li_pbe0_avtz_no-ac.mol
(497 Bytes) Downloaded 19 times
Li_pbe0_avtz_no-ac.dal
(912 Bytes) Downloaded 19 times
Li_pbe0_avtz_ac1.mol
(498 Bytes) Downloaded 19 times
Li_pbe0_avtz_ac1.dal
(1.06 KiB) Downloaded 20 times

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magnus
Posts: 402
Joined: 27 Jun 2013, 16:32
First name(s): Jógvan Magnus
Middle name(s): Haugaard
Last name(s): Olsen
Affiliation: Hylleraas Centre, UiT The Arctic University of Norway
Country: Norway

Re: Asympotic correction .DFTAC does not work for open shell species

Post by magnus » 21 Mar 2018, 12:10

Thank you for reporting the issue. It has been added to the list of issues on our development platform (https://gitlab.com/dalton/dalton/issues/72).

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