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Pipek-Mezey localization

Posted: 20 Jul 2018, 17:14
by viesser-renan
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

Re: Pipek-Mezey localization

Posted: 23 Jul 2018, 15:42
by magnus
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 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.

Re: Pipek-Mezey localization

Posted: 18 Aug 2018, 15:37
by viesser-renan
Dear magnus,

thanks for the answer and suggestions. I'll try to get some assistance from one of the regular developers.