6-21G parameters of Neon is different from the papar
inoueta opened this issue · 1 comments
inoueta commented
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?
bennybp commented
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.