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
Pipek-Mezey localization
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viesser-renan
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- First name(s): Renan
- Last name(s): Vidal Viesser
- Affiliation: University of Campinas
- Country: Brazil
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magnus
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- First name(s): Jógvan Magnus
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Re: Pipek-Mezey localization
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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viesser-renan
- Posts: 2
- Joined: 20 Jul 2018, 14:56
- First name(s): Renan
- Last name(s): Vidal Viesser
- Affiliation: University of Campinas
- Country: Brazil
Re: Pipek-Mezey localization
Dear magnus,
thanks for the answer and suggestions. I'll try to get some assistance from one of the regular developers.
Regards
thanks for the answer and suggestions. I'll try to get some assistance from one of the regular developers.
Regards
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