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Mishima-syk / psikit

psi4+RDKit
BSD 3-Clause "New" or "Revised" License
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default basis sets is too heavy #35

Open kzfm opened 4 years ago

kzfm commented 4 years ago

I think aug-cc-pvdz is not suitable for default basis sets. How about 6-31G* or 6-31G**?

run_sapt(self, basis='aug-cc-pvdz'

iwatobipen commented 4 years ago

Now I changed basis of test_sapt from aug-cc-pvdz to 6-31G*. And I'll change default setting of sapt.py. Thanks

kzfm commented 4 years ago

Basis sets are not basis, so you'd better change option name as well.