How do convert a pseudopotential Cu.ccECP.xml in Cu_cpp.casino?

[higinojr]

No description provided.

[aannabe]

Hi Higino,

I would suggest using ppconvert for conversion from Gaussian format to CASINO format. The Gaussian format is available in Cu.ccECP.nwchem. As always, please run tests on CASINO to validate the conversion (eg, HF vs VMC without Jastrow).

Finally, I would like to mention that there is no "core polarization potential (cpp)" for ccECPs (since you mention cpp in your question).

Information and examples for ppconvert can be found here:

https://qmcpack.readthedocs.io/en/develop/installation.html?highlight=ppconvert#building-ppconvert-a-pseudopotential-format-converter

https://qmcpack.readthedocs.io/en/develop/additional_tools.html?highlight=ppconvert#ppconvert

[higinojr]

Do you say to do this? "python convert_molpro_basis.py Cu.ccECP.nwchem"? Em ter., 10 de out. de 2023 às 12:15, Gani Annaberdiyev < ***@***.***> escreveu:

…

Hi Higino, I would suggest using ppconvert for conversion from Gaussian format to CASINO format. The Gaussian format is available in Cu.ccECP.nwchem. As always, please run tests on CASINO to validate the conversion (eg, HF vs VMC without Jastrow). Finally, I would like to mention that there is no "core polarization potential (cpp)" for ccECPs (since you mention cpp in your question). Information and examples for ppconvert can be found here: https://qmcpack.readthedocs.io/en/develop/installation.html?highlight=ppconvert#building-ppconvert-a-pseudopotential-format-converter https://qmcpack.readthedocs.io/en/develop/additional_tools.html?highlight=ppconvert#ppconvert — Reply to this email directly, view it on GitHub <#93 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/A67ZQ2U23DQ6QEPIBSQGTWLX6VQ7PAVCNFSM6AAAAAA5ZGABS6VHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMYTONJVGY3DMNBSGE> . You are receiving this because you authored the thread.Message ID: ***@***.***>