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mTZVP basis for B97-3c #151

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susilehtola opened this issue Dec 10, 2020 · 5 comments · Fixed by #276 · May be fixed by #197
Closed

mTZVP basis for B97-3c #151

susilehtola opened this issue Dec 10, 2020 · 5 comments · Fixed by #276 · May be fixed by #197

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@susilehtola
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susilehtola commented Dec 10, 2020 •
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The mTZVP basis by Grimme and coworkers is described in
J. Chem. Phys. 148, 064104 (2018)

and is missing from the exchange.
@susilehtola susilehtola mentioned this issue Dec 10, 2020
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@susilehtola susilehtola mentioned this issue Feb 25, 2021
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@awvwgk
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awvwgk commented Feb 25, 2021

Which format should the basis be in, I have a Turbomole basis set file around

@susilehtola
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@awvwgk Turbomole format should work; there's a parser for it in the BSE

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awvwgk commented Feb 25, 2021 •
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Do those work for you?
def2-mTZVP.basis.txt
def2-mTZVP.jbas.txt

@susilehtola susilehtola mentioned this issue Feb 25, 2021
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@susilehtola
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Looks like this set doesn't have elements 87-89 i.e. Fr, Ra, and Ac, though.

@susilehtola susilehtola mentioned this issue Feb 25, 2021
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@awvwgk
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awvwgk commented Feb 25, 2021

There were no entries in basis set library for those elements, no idea why they are missing.

@jeanwsr jeanwsr mentioned this issue Aug 5, 2022
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@susilehtola susilehtola mentioned this issue Jun 6, 2023
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