The panel of opt is not working

General Discussion
1

When I do opt and freq with ORCA 5, the result of opt and freq can not be read like the manul showing.
I used Avogadro 2.

2

What version of Orca are you using? Orca 5, unfortunately, substantially changed the output files.

3

Yes it’s ORCA 5.
Is there any method to solve the issue?
Thanks.

4

Use the version of Avogadro that you can download from the ORCA download website. I also had problems until I used this.

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5

Is there an updated build for Orca5? That would be great - I’ll get in touch with the Orca authors.

6

@stevenabing If you may share the structure of the molecule/the computation engaged, Geoffry’s attempt to help you likely may be facilitated by sharing input/output data. E.g., within a GitHub repository you point to.

@ghutchis Just as an idea: What if there were a GitHub account on behalf of avogadro? Then, users could deposit problematic input/output data as an issue; a pattern already seen e.g. on openbabel’s GitHub. Here, specific to avogadro, “problematic” referring to

  • a change of syntax, inner organization generates an obstacle for avogadro (as it appears possible in the current case), and

  • users of avogadro just need an initial assistance to get to know how to interact with data obtained outside avogadro

pastebin.com is public (no potential password hassle like for Google Drive data) and is fine for small files of up to 0.5 MB (subscription free plan, reference). For some computations (e.g., log files by Gaussian), this may be a bit too constraining the options of the interested. In addition, it is up to the moderators of pastebin.com and to the one depositing the data if these are going to be removed (for data not labelled accordingly, this may be 6 months after the last recorded access of the data).

A deposit into a public GitHub issue however does not escape into digital nirvana and may serve avogadro’s future’s developments as a potential check in lines of “does our current version process these data well enough?”. (My speculation avogadro/openbabel does check its working against reference files similar to the compilation of public reference data of Jmol datafiles.)

7

What if there were a GitHub account on behalf of avogadro? Then, users could deposit problematic input/output data as an issue ;

There is, of course: https://github.org/openchemistry/avogadrolibs/issues

I mention e-mail because in some cases, people do not wish to make their files publicly available.

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