Gaussian output not recognized

General Discussion Support
1

Thank you for all your hard work developing Avogadro2.

I believe this to be a bug with Avogadro:
(Please describe your bug or issue)

Environment Information

Avogadro version: Avogadro2 1.102.1 Nightly Build
Operating system and version: windows 11

Actual Behavior

On opening a Gaussian .out file, the following dialog appears:
“Error while reading file ‘C:/Users/~~.out’:”
I am unable to open the Gaussian output file in Avogadro2.

Steps to Reproduce
・File → Open or drug and drop the Gaussian .out file.
・Observe the error dialog indicating that the file cannot be read.

2

It would really help to have the file. Can you post a link to it?

If you can’t share it publicly, please send me an e-mail or message on the forum with the file.

3

I have sent the file to you via message.
The file I sent contains a simple structure-optimized water monomer; however, the same error occurs regardless of the molecular size or complexity.

4

It works for me. I assume you can read other kinds of files (e.g., xyz, pdb, sdf, etc.)?

Can you read an fchk file from Gaussian?

5

I apologize for my delayed response.
Since I do not usually work with .fchk files, I am not sure whether I can load them. I will try if I have time.
As far as I recall, I was able to read .xyz and .pdb files without any issues.

Could it be that I have misconfigured something on my side?

6

I was able to prepare the fchk file and tested it on my side.

The fchk file could be loaded successfully; however, the output file still could not be read.

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