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default basis sets is too heavy #35

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kzfm opened this issue Nov 7, 2019 · 2 comments
Open

default basis sets is too heavy #35

kzfm opened this issue Nov 7, 2019 · 2 comments
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@kzfm
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kzfm commented Nov 7, 2019

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'
@kzfm kzfm added the invalid This doesn't seem right label Nov 7, 2019
@iwatobipen
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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
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kzfm commented Nov 19, 2019

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

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