Pipek-Mezey localization

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viesser-renan
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Joined: 20 Jul 2018, 14:56
First name(s): Renan
Last name(s): Vidal Viesser
Affiliation: University of Campinas
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Pipek-Mezey localization

Post by viesser-renan » 20 Jul 2018, 17:14

Dear all,

Is it possible to decompose coupling constant (J) values into localized molecular orbitals using Pipek-Mezey scheme?
I did not find any information about Pipek-Mezey localized orbitals in Dalton 2016 manual.
If Pipek-Mezey localization method is not available in Dalton 2016 version, is it possible to implement it in develop version?

Best regards,

Renan V. Viesser

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magnus
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First name(s): Jógvan Magnus
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Affiliation: Hylleraas Centre, UiT The Arctic University of Norway
Country: Norway

Re: Pipek-Mezey localization

Post by magnus » 23 Jul 2018, 15:42

I think you are right that it isn't available. I found some traces in the source code but it looks like it was never properly implemented. It is certainly possible to implement. The source code is available at https://gitlab.com/dalton/dalton. I'm not sure any of the regular developers have time to do it, but I'm certain you can get some assistance if you want to implement it yourself.

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