NUSCondy

Yes. Use orca input.in -> input.log

Hi, I did not put NRSCF. It is automatically generated. I try to set sp level like this: **sp_level = {'method': 'dlpno-ccsd(T)', 'basis': 'def2tzvp'}** However, the sp calculation failed. I...

Hi. FYI, I have checked some input files in the orca manual. It seems that it does not set the method/basis set as ARC does. That's why it failed.

Hi @alongd @mefuller , I have attached an input file that could be run on both orca 4.2/5.0. It is calculating ethane but I fail to calculate butane using the...

Hi, FYI, orca runs normally with the above settings.

@mefuller Sorry, I didn't make it clear. I use the settings you specified above: **! DLPNO-CCSD(T)-F12 cc-pVTZ-F12 cc-pVTZ/C cc-pVTZ-F12-CABS TightSCF SlowConv** to run case for Butane and Hydrogen. I also...

Hi @mefuller , I have tried this branch. But before it runs orca job, the following errors show up: Running job opt_a10 for ethane **Traceback (most recent call last): File...