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MolSSI-BSE / basis_set_exchange

A repository for quantum chemistry basis sets
https://molssi-bse.github.io/basis_set_exchange/
BSD 3-Clause "New" or "Revised" License
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Basis_Set_Conversion #271

Open sibananda6 opened 1 year ago

sibananda6 commented 1 year ago

I was trying to convert the cc-pVTZ-DK3 basis set from turbomole format to CRYSTAL format. It is giving the basis set in a format that is not read by the CRYSTAL code. I have attached both files for the reference.

Any suggestions is appreciated.

Thank you, Sibananda

CRYSTAL.txt Turbomole.txt

susilehtola commented 1 year ago

You are missing key details in your problem report: what version of CRYSTAL are you trying to use?

susilehtola commented 1 year ago

You should probably contact CRYSTAL support to see what the issue is

sibananda6 commented 1 year ago

You are missing key details in your problem report: what version of CRYSTAL are you trying to use?

I am using CRYSTAL17.

sibananda6 commented 1 year ago

You should probably contact CRYSTAL support to see what the issue is

I will contact them. Thank you.