Troubleshooting
Find the message that matches your problem below. Start with the version and file checks so you can tell an installation problem from missing input data.
Start with diagnostics
“Input file is required”
For a file analysis, put the path before the command:
openwfn molecule.molden summary. Commands such as openwfn chat,
openwfn examples install DESTINATION, openwfn batch DIRECTORY and
openwfn --version do not need a preceding input file.
A capability is unavailable
Your file may not contain the required basis, orbital, density or spectroscopy
records. Run openwfn FILE capabilities. Export a suitable file from the
calculation program; changing the filename cannot supply missing data.
formchk was not found
Only Gaussian supplies formchk. Add the Gaussian utilities to PATH, run formchk input.chk output.fchk in an authorized Gaussian environment, or obtain an .fchk file.
An output already exists
Choose a new path, or put the global --overwrite option before the input
path after confirming that replacement is safe.
Density integration is slow or inaccurate
Finer spacing and larger padding increase the work. Try a coarser grid for exploration, then test convergence before reporting values. Diffuse systems may need larger padding. If the grid exceeds the safety limit, increase spacing or reduce padding deliberately; reducing padding can omit density tails.
The HTML workbench does not open
Generate it without --open, locate the reported file, and open that file in a modern browser. No localhost server is required.
Getting help
Capture the openWFN version, operating system, sanitized command, traceback from --debug, and a minimal non-confidential reproducer. Never post private checkpoint data or credentials publicly. See Security.