4f Elements lack of def2-ECP in def2 basis sets

  • houqq
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1 year 1 month ago - 1 year 1 month ago #1408 by houqq
Dear sir,

I have foud that 4f Elements (from Ce to Lu) in BASIS (def2 suit), there are lack of suited def2 ECP in every single basis_sets file!!! This would generate wrong results if someone do calculations with 4f elements.

It should be fixed both in Source anf Binary release.

Qinqin



 
Last edit: 1 year 1 month ago by houqq.

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