basis_set_exchange.manip.extend_dunning_aug not working

MolSSI-BSE / basis_set_exchange

A repository for quantum chemistry basis sets

https://molssi-bse.github.io/basis_set_exchange/

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basis_set_exchange.manip.extend_dunning_aug not working #228

Open ggdhzdx opened 2 years ago

ggdhzdx commented 2 years ago

He_basis = bse.get_basis(name="aug-cc-pvtz", elements=['He']) bse.manip.extend_dunning_aug(He_basis, level=2)

I got the following error: "RuntimeError: Smallest exponent is not completely uncontracted. Exponent: 0.1833"

susilehtola commented 2 years ago

~~Yes, the extrapolation does not make sense since your smallest exponent is contracted. Uncontract it and try again.~~

This function has been rewritten a while ago. It is nowadays called geometric_augmentation. I am unable to reproduce your error. I don't see such an exponent in the aug-cc-pVTZ basis.