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Implementation of the analytical TURBOMOLE Hessian #470

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merged 5 commits into from Apr 23, 2021

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cplett
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@cplett cplett commented Apr 21, 2021

The TURBOMOLE interface was extended by the analyitcal hessian computation. It will be performed by default, if the flag --tm is used in combination with --bhess, --ohess or --hess.

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Thanks for sharing, Christoph. I left a few comments. Let me know if you need any help from Sebastian @sespic or me.

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cplett commented Apr 21, 2021

Thank you @awvwgk for your comments. I included the suggestions.

@awvwgk awvwgk added this to the v6.4.1 milestone Apr 21, 2021
@awvwgk awvwgk merged commit 9cc3c20 into grimme-lab:master Apr 23, 2021
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