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ORCA dipole moment print outs? #1124

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mim134 opened this issue Nov 2, 2024 · 1 comment
Open

ORCA dipole moment print outs? #1124

mim134 opened this issue Nov 2, 2024 · 1 comment
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@mim134
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mim134 commented Nov 2, 2024

I'm using xtb2 through ORCA 5.0. I can't get the dipole moment to print in the output file. It is not located in any of the scratch files either.

My input and output file are attached.
xtb2_input.txt
xtb2_output.txt

The output file also lists all the files in the scratch space at the end of the calculation. I'm unsure of if there's a keyword I'm missing. I can't seem to find anything in the documentation.
Thanks!

@mim134 mim134 added the unconfirmed This report has not yet been confirmed by the developers label Nov 2, 2024
@awvwgk
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awvwgk commented Nov 2, 2024

This seems like something that needs to be handled on the Orca side rather than in xtb. For Orca to printout the xtb computed dipole moment, there needs to be an Orca xtb interface for this in the first place. To the best of my knowledge this does not exist in Orca yet.

@awvwgk awvwgk added external Issues related to external programs depending on this project and removed unconfirmed This report has not yet been confirmed by the developers labels Nov 2, 2024
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