Author Topic: IMPORTANT: pob basis sets and ECPs  (Read 3337 times)

turbomaster

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IMPORTANT: pob basis sets and ECPs
« on: July 09, 2023, 01:38:48 PM »
Dear Turbomole Users,

we have noticed that the definition of the ECPs in the pob-* basis sets for periodic calculations, which are included in the basis sets Exchange Server

https://www.basissetexchange.org/

contains a serious error that leads to completely wrong results. The column containing the exponent of the r-factors is set to "0", while it should be "2".

After we corrected the column from "0" to "2", the results of the test calculations were OK.

We will include the corrected pob-* basis sets in the next release.

Best Wishes

Marek Sierka



« Last Edit: July 09, 2023, 02:17:16 PM by turbomaster »