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6-21G parameters of Neon is different from the papar #255

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inoueta opened this issue Aug 22, 2022 · 1 comment

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inoueta commented Aug 22, 2022

I noticed that 6-21G parameter of Neon at 1S function is different from ones given in the original paper.
https://pubs.acs.org/doi/abs/10.1021/ja00523a008

With the BSE parameter, Ne atom is less bound significantly i.e. 0.8 Hartree.
What is the origin of this discrepancy?

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bennybp commented Aug 31, 2022

I dug into this a little bit and I think you are correct. The discrepancy comes from Gaussian.

Those are the exponents/coefficients for Na, which Gaussian seems to use if you select Ne. Let me see what GAMESS has as well.

bennybp added the data label

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