Matthias,

Someone recently had a similar issue. In their case, Gaussian had automatically deleted some redundant orbitals, which the fchk parser didn't handle correctly. This particular issue has been fixed in the prerelease version of seqcrow on github: https://github.com/QChASM/SEQCROW?tab=readme-ov-file#github. If this is not the issue in your case, please send me the file so I can go about debugging this.

Thanks,

Tony

On Wed, Apr 8, 2026 at 11:00 PM Matthias Bremer via ChimeraX-users <chimerax-users@cgl.ucsf.edu> wrote:

Dear All,

when trying to render molecular orbitals from a Gaussian .fchk file, I get the following error message:

WARNING AaronTools.fileIO.FileReader.read_fchk

could not create Orbitals, try increasing the max.
array size to read from FCHK files

I used the 6-31+G(d) basis.

How can I fix this?

Best regards

Matthias Bremer

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