higinojr
commented
1 year ago 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/additional_tools.html?highlight=ppconvert#ppconvert
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Hi Higino,
I would suggest using
ppconvertfor conversion from Gaussian format to CASINO format. The Gaussian format is available inCu.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
ppconvertcan 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