Mark E Fuller

@alongd remind me, is that tool published on the website somewhere or is that the branch you pointed me to a while ago that was abandoned a few years back?

Yes, I would appreciate some help with the installation - I don't think I'm familiar yet with the tool to which you're referring. And yes, the input thermo file in...

@rwest @alongd I already contacted Henry Curran: there's _a lot_ of duplicate/multiple thermo entries. He should be working to check that and fix the thermo portion before we fully import...

> also failed when I manually run it with the input file. Do you mean that these input files produced failures when run with ORCA outside of ARC?

ok, so the input files were automatically generated by ARC? Did you provide the keywords `DEF2TZVP` and `NRSCF`?

I can also take a look and work on this issue - I have a bit of experience with Orca

> This is the error message I see: > > ``` > INPUT ERROR > UNRECOGNIZED OR DUPLICATED KEYWORD(S) IN SIMPLE INPUT LINE > DEF2TZVP NRSCF > ``` > >...

Yes, the `NRSCF` is getting consistently bounced as an unrecognized or duplicate keyword (as are its options in the `%scf` section), so the calculation simply will not start if `NRSCF`...

Weird - I just did a clean setup of the latest shared libraries version and I can't use `NRSCF` > Hi, FYI, orca runs normally with the above settings. @NUSCondy...

@NUScondy looks like this is actually just a very simple issue of baking in some options to the submission template that don't need to be there. Try using the modification...