[BUG] Using ORCA output files about chemtools HOT 2 OPEN

Hello Raphael! I've been having the same problem as you reported above, I think I found a solution to it but without explanation. It came to my attention from other friends' comments that orca_2aim can't always convert and/or provide a good wave function file. In that sense, I decided to try other alternatives and I stumble upon this post on Research Gate.

There are 2 valid alternatives in the comments section of the RG post mentioned before. 1) the approach mentioned by Tian Lu which uses Multiwfn software (a.k.a. his software); 2) the approach mentioned by Barend Greyling, which uses the Molden2AIM utility program.

Maybe this can be useful for your problem. Try it out and let me know!

from chemtools.

I think the preferred method would be to make Orca generate a molden file, then generated a *.wfn with iodata. It may be that iodata handles molden files better than chemtools, because that is a more modern implementation.

In general, you should avoid using *.wfn files whenever you can. Because they are (very) restricted in terms of the basis sets they can handle, and force you to uncontracted contracted basis functions, post-processing of *.wfn files is unnecessarily inefficient.

@FarnazH or @leila-pujal would have more insight into this.

from chemtools.