scf guess type=molden does not work

[JornSteen]

Dear OpenQP team,

The programme throws an error when trying to use a molden file as guess for a calculation.

[guess]
type=molden
file=name.molden

I found in the guess.py script that this option seems to be commented out:

./library/guess.py:#    # molden does not have sufficient numerical accuracy
./library/guess.py:#    elif guess_type == "molden":
./library/guess.py:#        # Check if the molden file from the input exists
./library/guess.py:#        # Check if the default name with '.molden' exists
./library/guess.py:#        elif os.path.isfile(mol.input_file.replace('.inp', '.molden')):
./library/guess.py:#            guess_file = mol.input_file.replace('.inp', '.molden')
./library/guess.py:#            # raise ValueError(f"Beta orbitals are missing in the molden file '{guess_file}'")

Does this mean that you are planning to implement this function in the future?

[Alireza-Lashkaripour]

Dear @JornSteen

Would you please sent your inputs and log files?

[JornSteen]

Yes of course. I have attached them in the .zip file: guessmolden.zip

[mlcclab]

Hi, type=molden is obsolete due to the limited numerical precision in the molden file. Please use type=json if you want to reuse the previously stored JSON file.

[JornSteen]

That is good to know, thanks!

I think the concerning page in the Wiki should be removed then (or edited to state that using a molden file is not an option).