search

grimme-lab / CENSO

CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
https://xtb-docs.readthedocs.io/en/latest/CENSO_docs/censo.html
GNU Lesser General Public License v3.0
22 stars 9 forks source link

part2 problem #19

Closed javialra97 closed 2 years ago

javialra97 commented 2 years ago

Hi,

I'm trying to run CENSO but it fails in part2. I'm using CENSO v1.1.2, ORCA v5.0.0 and xtb v6.4.1

The problem is when the xtb call orca. 

       ------------------------------------------------- 
      |                   D R I V E R                   |
      |     running other programs in this program      |
       -------------------------------------------------

######################################################################## [ERROR] Program stopped due to fatal error -2- Setup for calculation failed -1- extern_orca_checkOrca: Could not locate orca executable ######################################################################## abnormal termination of xtb

But on the other hand, the ORCA single points run well. So what would be the difference in declaring the path when calling ORCA or through xtb

Here files.zip, there are a few of files that I think that could be of interest. (censorc, censo.out, opt2-part2.out, inp, opt.inp, sp.out, these last three files are those of step 2)

Thanks

fabothch commented 2 years ago

Hi, thank you for pointing this out. It should be fixed in the updated version: fix

We are using the ANCOpt geometry optimizer implemented in xtb. And xtb needs to know which orca binary to call.

Best,

Fabian